![C31H30N2O7 6H-Furo[2′,3′:4,5]oksazolo[3,2-a]pirimidin-6-on, 2-[[bis(4-metoksi fenil)fenilmetoksi]metil]-2,3,3a,9a-tetrahidro-3-hidroksi-7-metil-, (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-metoksi fenil)fenilmetoksi]metil]-2,3,3a,9a-tetrahidro-3-hidroksi-7-metil-, (2R,3R,3aS,9aR)- (9CI, ACI) Gambar Unggulan](https://cdn.globalso.com/nvchem/C31H30N2O7-6H-Furo.jpg)
C31H30N2O7 6H-Furo[2′,3′:4,5]oksazolo[3,2-a]pirimidin-6-on, 2-[[bis(4-metoksi fenil)fenilmetoksi]metil]-2,3,3a,9a-tetrahidro-3-hidroksi-7-metil-, (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 gram/cm3 | Suhu: 20 °C; Tekanan: 760 Torr |
| pKa (Diprediksi) | 12,51±0,60 | Suhu Paling 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 ISMERIS C(OC[C@H]1O[C@@]2([C@]([C@@H]1O)(OC=3N2C=C(C)C(=O)N3)[H])[H])(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6
Di Cina
InChI=1S/C31H30N2O7/c1-19-17-33-29-27(40-30(33)32-28(19)35)26(34)25(39-29)18-38-31(20-7-5-4-6-8-20,21-9-13-23(36-2)14-10-21
)22-11-15-24(37-3)16-12-22/jam4-17,25-27,29,34jam,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-metoksifenil)fenilmetoksi]metil]-2,3,3a,9a-tetrahidro-3-hidroksi-7-metil-6H-furo[2′,3′:4,5]oksazolo[3,2-a]pirimidin-6-on (ACI)
Spektrum tersedia
1H NMR
NMR 13C
Massa
| Properti tersedia |
| Biologis |
| Kimia |
| Kepadatan |
| Lipinski |
| Struktur Terkait |
| Panas |
Biologis
| Milik | Nilai | Kondisi | Sumber |
| Faktor Biokonsentrasi | 2800 | pH 1; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 2800 | pH 2; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 2800 | pH 3; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 2800 | pH 4; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 2800 | pH 5; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 2800 | pH 6; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 2800 | pH 7; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 2800 | pH 8; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 2800 | pH 9; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | tahun 2790 | pH 10; Suhu: 25 °C | (1) ACD |
(1) Dihitung menggunakan Perangkat Lunak Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Kimia
| Milik | Nilai | Kondisi | Sumber |
| Koc | 10200 | pH 1; Suhu: 25 °C | (1) ACD |
| Koc | 10200 | pH 2; Suhu: 25 °C | (1) ACD |
| Koc | 10200 | pH 3; Suhu: 25 °C | (1) ACD |
| Koc | 10200 | pH 4; Suhu: 25 °C | (1) ACD |
| Koc | 10200 | pH 5; Suhu: 25 °C | (1) ACD |
| Milik | Nilai | Kondisi | Sumber |
| Koc | 10200 | pH 6; Suhu: 25 °C | (1) ACD |
| Koc | 10200 | pH 7; Suhu: 25 °C | (1) ACD |
| Koc | 10200 | pH 8; Suhu: 25 °C | (1) ACD |
| Koc | 10200 | pH 9; Suhu: 25 °C | (1) ACD |
| Koc | 10200 | pH 10; Suhu: 25 °C | (1) ACD |
| catatan D | 4.84 | pH 1; Suhu: 25 °C | (1) ACD |
| catatan D | 4.84 | pH 2; Suhu: 25 °C | (1) ACD |
| catatan D | 4.84 | pH 3; Suhu: 25 °C | (1) ACD |
| catatan D | 4.84 | pH 4; Suhu: 25 °C | (1) ACD |
| catatan D | 4.84 | pH 5; Suhu: 25 °C | (1) ACD |
| catatan D | 4.84 | pH 6; Suhu: 25 °C | (1) ACD |
| catatan D | 4.84 | pH 7; Suhu: 25 °C | (1) ACD |
| catatan D | 4.84 | pH 8; Suhu: 25 °C | (1) ACD |
| catatan D | 4.84 | pH 9; Suhu: 25 °C | (1) ACD |
| catatan D | 4.84 | pH 10; Suhu: 25 °C | (1) ACD |
| catatan P | 4.839±0.618 | Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Massa | 3,6 x 10-4 gram/liter | Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 3,6 x 10-4 gram/liter | pH 1; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 3,6 x 10-4 gram/liter | pH 2; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 3,6 x 10-4 gram/liter | pH 3; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 3,6 x 10-4 gram/liter | pH 4; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 3,6 x 10-4 gram/liter | pH 5; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 3,6 x 10-4 gram/liter | pH 6; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 3,6 x 10-4 gram/liter | pH 7; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 3,6 x 10-4 gram/liter | pH 8; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 3,6 x 10-4 gram/liter | pH 9; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 3,6 x 10-4 gram/liter | pH 10; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 3,6 x 10-4 gram/liter | Air Tanpa Penyangga pH 7,00; Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Molar | 6,6 x 10-7 mol/liter | Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 6,6 x 10-7 mol/liter | pH 1; Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 6,6 x 10-7 mol/liter | pH 2; Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 6,6 x 10-7 mol/liter | pH 3; Suhu: 25 °C | (1) ACD |
| Milik | Nilai | Kondisi | Sumber |
| Kelarutan Molar | 6,6 x 10-7 mol/liter | pH 4; Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 6,6 x 10-7 mol/liter | pH 5; Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 6,6 x 10-7 mol/liter | pH 6; Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 6,6 x 10-7 mol/liter | pH 7; Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 6,6 x 10-7 mol/liter | pH 8; Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 6,6 x 10-7 mol/liter | pH 9; Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 6,7 x 10-7 mol/liter | pH 10; Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 6,6 x 10-7 mol/liter | Air Tanpa Penyangga pH 7,00; Suhu: 25 °C | (1) ACD |
| Berat Molekul | 542.58 | ||
| pKa | 12,51±0,60 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | -4,38±0,60 | Suhu Paling Dasar: 25 °C | (1) ACD |
| Tekanan Uap | 3,73 x 10-20 Torr (berat jenis) | Suhu: 25 °C | (1) ACD |
(1) Dihitung menggunakan Perangkat Lunak Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Kepadatan
| Milik | Nilai | Kondisi | Sumber |
| Kepadatan | 1,33±0,1 gram/cm3 | Suhu: 20 °C; Tekanan: 760 Torr | (1) ACD |
| Volume Molar | 404,9±7,0 cm3/mol | Suhu: 20 °C; Tekanan: 760 Torr | (1) ACD |
(1) Dihitung menggunakan Perangkat Lunak Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Milik | Nilai | Kondisi | Sumber |
| Obligasi yang Dapat Diputar Secara Bebas | 9 | (1) ACD | |
| Akseptor H | 9 | (1) ACD | |
| Donor H | 1 | (1) ACD | |
| H Jumlah Donor/Akseptor | 10 | (1) ACD | |
| catatan P | 4.839±0.618 | Suhu: 25 °C | (1) ACD |
| Berat Molekul | 542.58 |
(1) Dihitung menggunakan Perangkat Lunak Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Struktur Terkait
| Milik | Nilai | Kondisi | Sumber |
| Luas Permukaan Kutub | 99.1 A2 | (1) ACD | |
(1) Dihitung menggunakan Perangkat Lunak Advanced Chemistry Development (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±3,0kJ/mol | Tekan: 760 Torr | (1) ACD |
| Titik nyala | 372,8±34,3 °C | (1) ACD |
(1) Dihitung menggunakan Perangkat Lunak Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spektrum tersedia
1H NMR
NMR 13C
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