![C39H37N5O7 Adenosine, N-Benzoyl-5′-o- [BIS (4-metoxyphenyl) phenylmethyl] -2′- O-methyl- (9ci, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C39H37N5O7 Adenosine, N-Benzoyl-5′-o- [BIS (4-methoxyphenyl) fenilmetil] -2′- O-metil- (9ci, ACI)](https://cdn.globalso.com/nvchem/Substance-Detail.jpg)
C39H37N5O7 Adenosine, N-Benzoyl-5′-o- [BIS (4-metoxyphenyl) phenylmethyl] -2′- O-methyl- (9ci, ACI)
| Sifat fisik utama | Nilai | Kondisi |
| Berat molekul | 687.74 | - |
| Kepadatan (diprediksi) | 1,32 ± 0,1 g/cm3 | Temp: 20 ° C; Tekan: 760 Torr |
| pKa (diprediksi) | 7,87 ± 0,43 | Sebagian besar suhu asam: 25 ° C |
Senyum kanonik O = C (NC1 = NC = NC2 = C1N = CN2C3OC (COC (C = 4C = CC = CC4) (C5 = CC = C (OC) C = C5) C6 = CC = C (OC) C = C6) C (O) C3OC) C = 7C = CC = CC = CC7
Senyum isomer
C (OC [C@H] 1O [C@H] ([C@H] (OC) [C @@ h] 1o) N2C = 3C (n = C2) = C (NC (= O) C4 = CC = CC = C4) N = CN3) (C5 = CC = C1 (OC) C = C5) (C6 = CN3
Inci
InChI=1S/C39H37N5O7/c1-47-29-18-14-27(15-19-29)39(26-12-8-5-9-13-26,28-16-20-30(48-2)21-17-28)50-22-31-33(45)34(49-3)38(51- 31)44-24-42-32-35(40-23-41-36(32)44)43-37(46)25-10-6-4-7-11-25/h4-21,23-24,31,33-34,38,45H,22H2,1-3H3,(H,40,41,43,46)/t31-,33-,
34-, 38-/M1/S1
Kunci Inchi
Sarhdaqoznkzcc-cjegosrcsa-n
1 nama lain untuk zat ini
N-Benzoyl-5′-o- [bis (4-metoksifenil) fenilmetil] -2′-O-metiladenosin (ACI)
Spektrum tersedia
1H nmr
13C NMR
Massa
Properti tersedia
Biologis
Kimia
Kepadatan
Lipinski
Terkait struktur
Biologis
| Milik | Nilai | Kondisi | Sumber |
| Faktor biokonsentrasi | 47800 | pH 1; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 1.63 x 105 | pH 2; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 2.16 x 105 | pH 3; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 2.23 x 105 | pH 4; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 2.23 x 105 | pH 5; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 2.18 x 105 | pH 6; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 1.79 x 105 | pH 7; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 64900 | pH 8; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 10600 | pH 9; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 3110 | 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 | 50200 | pH 1; Temp: 25 ° C. | (1) ACD |
| Koc | 1.71 x 105 | pH 2; Temp: 25 ° C. | (1) ACD |
| Koc | 2.26 x 105 | pH 3; Temp: 25 ° C. | (1) ACD |
| Koc | 2.34 x 105 | pH 4; Temp: 25 ° C. | (1) ACD |
| Koc | 2.34 x 105 | pH 5; Temp: 25 ° C. | (1) ACD |
| Koc | 2.29 x 105 | pH 6; Temp: 25 ° C. | (1) ACD |
| Koc | 1.88 x 105 | pH 7; Temp: 25 ° C. | (1) ACD |
| Milik | Nilai | Kondisi | Sumber |
| Koc | 68000 | pH 8; Temp: 25 ° C. | (1) ACD |
| Koc | 11200 | pH 9; Temp: 25 ° C. | (1) ACD |
| Koc | 3260 | pH 10; Temp: 25 ° C. | (1) ACD |
| logd | 6.67 | pH 1; Temp: 25 ° C. | (1) ACD |
| logd | 7.21 | pH 2; Temp: 25 ° C. | (1) ACD |
| logd | 7.33 | pH 3; Temp: 25 ° C. | (1) ACD |
| logd | 7.34 | pH 4; Temp: 25 ° C. | (1) ACD |
| logd | 7.34 | pH 5; Temp: 25 ° C. | (1) ACD |
| logd | 7.33 | pH 6; Temp: 25 ° C. | (1) ACD |
| logd | 7.25 | pH 7; Temp: 25 ° C. | (1) ACD |
| logd | 6.80 | pH 8; Temp: 25 ° C. | (1) ACD |
| logd | 6.02 | pH 9; Temp: 25 ° C. | (1) ACD |
| logd | 5.49 | pH 10; Temp: 25 ° C. | (1) ACD |
| logp | 7.344 ± 0.723 | Temp: 25 ° C. | (1) ACD |
| Kelarutan intrinsik massa | 2,7 x 10-6 g/L | Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 1.2 x 10-5 g/L | pH 1; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 3,7 x 10-6 g/L | pH 2; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 2.8 x 10-6 g/L | pH 3; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 2.8 x 10-6 g/L | pH 4; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 2.8 x 10-6 g/L | pH 5; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 2.8 x 10-6 g/L | pH 6; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 3.4 x 10-6 g/L | pH 7; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 9.6 x 10-6 g/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 5.7 x 10-5 g/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 1,9 x 10-4 g/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 3.4 x 10-6 g/L | Air PH 7.00 yang tidak terikat; Temp: 25 ° C. | (1) ACD |
| Kelarutan intrinsik molar | 3,9 x 10-9 mol/L | Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1,8 x 10-8 mol/L | pH 1; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 5.4 x 10-9 mol/L | pH 2; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 4.1 x 10-9 mol/L | pH 3; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 4.0 x 10-9 mol/L | pH 4; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 4.0 x 10-9 mol/L | pH 5; Temp: 25 ° C. | (1) ACD |
| Milik | Nilai | Kondisi | Sumber |
| Kelarutan molar | 4.0 x 10-9 mol/L | pH 6; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 4,9 x 10-9 mol/L | pH 7; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1,4 x 10-8 mol/L | pH 8; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 8,3 x 10-8 mol/L | pH 9; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 2,8 x 10-7 mol/L | pH 10; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 4,9 x 10-9 mol/L | Air PH 7.00 yang tidak terikat; Temp: 25 ° C. | (1) ACD |
| Berat molekul | 687.74 | ||
| PKA | 7,87 ± 0,43 | Sebagian besar suhu asam: 25 ° C | (1) ACD |
| PKA | 1,39 ± 0,10 | Paling Basa 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 | 1,32 ± 0,1 g/cm3 | Temp: 20 ° C; Tekan: 760 Torr | (1) ACD |
| Volume molar | 518.5 ± 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 | 12 | (1) ACD | |
| H akseptor | 12 | (1) ACD | |
| H donor | 2 | (1) ACD | |
| H donor/jumlah akseptor | 14 | (1) ACD | |
| logp | 7.344 ± 0.723 | Temp: 25 ° C. | (1) ACD |
| Berat molekul | 687.74 |
(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 | 139 A2 | (1) ACD | |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Spektrum tersedia
1H nmr
Spektrum tersedia
13C NMR
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