![C31H30N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7- methyl-, (2R, 3R, 3AS, 9AR)- (9ci, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C31H30N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7- methyl-, (2R, 3R, 3AS, 9AR)- (9ci, ACI) Fitur gambar](https://cdn.globalso.com/nvchem/C31H30N2O7-6H-Furo.jpg)
C31H30N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7- methyl-, (2R, 3R, 3AS, 9AR)- (9ci, ACI)
| Sifat fisik utama | Nilai | Kondisi |
| Berat molekul | 542.58 | - |
| Titik didih (diprediksi) | 692,9 ± 65,0 ° C. | Tekan: 760 Torr |
| Kepadatan (diprediksi) | 1,33 ± 0,1 g/cm3 | Temp: 20 ° C; Tekan: 760 Torr |
| pKa (diprediksi) | 12,51 ± 0,60 | Sebagian besar suhu asam: 25 ° C |
Senyum kanonik O = C1N = C2OC3C (O) C (OC3N2C = C1C) COC (C = 4C = CC = CC4) (C5 = CC = C (OC) C = C5) C6 = CC = C (OC) C = C6
Senyum isomerik C (OC [C@H] 1O [c @@] 2 ([c@] ([c @@ h] 1o) (oc = 3n2c = c (c) c (= o) n3) [h]) [h]) (c4 = cc = c (oc) c6 = c6) (C5 = cc = c (c4 = cc = c6 c6 = c6
Inci
Inci = 1S/C31H30N2O7/C1-19-17-33-29-27 (40-30 (33) 32-28 (19) 35) 26 (34) 25 (39-29) 18-38-31 (20-7-5-4-6-8-20.21-9-13-38-23 (20-7-5-4-6-8-20.21-9-13 (36-21) (36-5-5-6-6-8-8-20.21 (36-21 (20-4-6-21-3 (20-4-21-3 (20-4-6-21 (20-6-21) (20-4-6-21 (20-4-6-21
) 22-11-15-24 (37-3) 16-12-22/H4-17,25-27,29,34H, 18H2,1-3H3/T25-, 26-, 27+, 29-/M1/S1
Kunci Inchi
BQEQCEZNLIKSSH-CITHKVLSSA-N
1 nama lain untuk zat ini
(2R,3R,3aS,9aR)-2-[[Bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7-methyl-6H-furo[2′,3′:4,5]oxazolo [3,2-a]pyrimidin-6-one (ACI)
Spektrum tersedia
1H nmr
13C NMR
Massa
| Properti tersedia |
| Biologis |
| Kimia |
| Kepadatan |
| Lipinski |
| Terkait struktur |
| Panas |
Biologis
| Milik | Nilai | Kondisi | Sumber |
| Faktor biokonsentrasi | 2800 | pH 1; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 2800 | pH 2; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 2800 | pH 3; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 2800 | pH 4; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 2800 | pH 5; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 2800 | pH 6; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 2800 | pH 7; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 2800 | pH 8; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 2800 | pH 9; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 2790 | pH 10; Temp: 25 ° C. | (1) ACD |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Kimia
| Milik | Nilai | Kondisi | Sumber |
| Koc | 10200 | pH 1; Temp: 25 ° C. | (1) ACD |
| Koc | 10200 | pH 2; Temp: 25 ° C. | (1) ACD |
| Koc | 10200 | pH 3; Temp: 25 ° C. | (1) ACD |
| Koc | 10200 | pH 4; Temp: 25 ° C. | (1) ACD |
| Koc | 10200 | pH 5; Temp: 25 ° C. | (1) ACD |
| Milik | Nilai | Kondisi | Sumber |
| Koc | 10200 | pH 6; Temp: 25 ° C. | (1) ACD |
| Koc | 10200 | pH 7; Temp: 25 ° C. | (1) ACD |
| Koc | 10200 | pH 8; Temp: 25 ° C. | (1) ACD |
| Koc | 10200 | pH 9; Temp: 25 ° C. | (1) ACD |
| Koc | 10200 | pH 10; Temp: 25 ° C. | (1) ACD |
| logd | 4.84 | pH 1; Temp: 25 ° C. | (1) ACD |
| logd | 4.84 | pH 2; Temp: 25 ° C. | (1) ACD |
| logd | 4.84 | pH 3; Temp: 25 ° C. | (1) ACD |
| logd | 4.84 | pH 4; Temp: 25 ° C. | (1) ACD |
| logd | 4.84 | pH 5; Temp: 25 ° C. | (1) ACD |
| logd | 4.84 | pH 6; Temp: 25 ° C. | (1) ACD |
| logd | 4.84 | pH 7; Temp: 25 ° C. | (1) ACD |
| logd | 4.84 | pH 8; Temp: 25 ° C. | (1) ACD |
| logd | 4.84 | pH 9; Temp: 25 ° C. | (1) ACD |
| logd | 4.84 | pH 10; Temp: 25 ° C. | (1) ACD |
| logp | 4,839 ± 0,618 | Temp: 25 ° C. | (1) ACD |
| Kelarutan intrinsik massa | 3,6 x 10-4 g/L | Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 3,6 x 10-4 g/L | pH 1; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 3,6 x 10-4 g/L | pH 2; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 3,6 x 10-4 g/L | pH 3; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 3,6 x 10-4 g/L | pH 4; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 3,6 x 10-4 g/L | pH 5; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 3,6 x 10-4 g/L | pH 6; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 3,6 x 10-4 g/L | pH 7; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 3,6 x 10-4 g/L | pH 8; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 3,6 x 10-4 g/L | pH 9; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 3,6 x 10-4 g/L | pH 10; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 3,6 x 10-4 g/L | Air PH 7.00 yang tidak terikat; Temp: 25 ° C. | (1) ACD |
| Kelarutan intrinsik molar | 6.6 x 10-7 mol/L | Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 6.6 x 10-7 mol/L | pH 1; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 6.6 x 10-7 mol/L | pH 2; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 6.6 x 10-7 mol/L | pH 3; Temp: 25 ° C. | (1) ACD |
| Milik | Nilai | Kondisi | Sumber |
| Kelarutan molar | 6.6 x 10-7 mol/L | pH 4; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 6.6 x 10-7 mol/L | pH 5; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 6.6 x 10-7 mol/L | pH 6; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 6.6 x 10-7 mol/L | pH 7; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 6.6 x 10-7 mol/L | pH 8; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 6.6 x 10-7 mol/L | pH 9; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 6,7 x 10-7 mol/L | pH 10; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 6.6 x 10-7 mol/L | Air PH 7.00 yang tidak terikat; Temp: 25 ° C. | (1) ACD |
| Berat molekul | 542.58 | ||
| PKA | 12,51 ± 0,60 | Sebagian besar suhu asam: 25 ° C | (1) ACD |
| PKA | -4.38 ± 0,60 | Paling Basa Temp: 25 ° C | (1) ACD |
| Tekanan uap | 3,73 x 10-20 torr | Temp: 25 ° C. | (1) ACD |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Kepadatan
| Milik | Nilai | Kondisi | Sumber |
| Kepadatan | 1,33 ± 0,1 g/cm3 | Temp: 20 ° C; Tekan: 760 Torr | (1) ACD |
| Volume molar | 404,9 ± 7,0 cm3/mol | Temp: 20 ° C; Tekan: 760 Torr | (1) ACD |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Lipinski
| Milik | Nilai | Kondisi | Sumber |
| Ikatan yang dapat diputar secara bebas | 9 | (1) ACD | |
| H akseptor | 9 | (1) ACD | |
| H donor | 1 | (1) ACD | |
| H donor/jumlah akseptor | 10 | (1) ACD | |
| logp | 4,839 ± 0,618 | Temp: 25 ° C. | (1) ACD |
| Berat molekul | 542.58 |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Terkait struktur
| Milik | Nilai | Kondisi | Sumber |
| Area Permukaan Kutub | 99.1 A2 | (1) ACD | |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Panas
| Milik | Nilai | Kondisi | Sumber |
| Titik didih | 692,9 ± 65,0 ° C. | Tekan: 760 Torr | (1) ACD |
| Entalpi penguapan | 106.61 ± 3,0 kJ/mol | Tekan: 760 Torr | (1) ACD |
| Titik nyala | 372,8 ± 34,3 ° C. | (1) ACD |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Spektrum tersedia
1H nmr
13C NMR
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