methyl 3-[(4-acetamidophenyl)methyl]-9-[(4-fluorophenyl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 397264
• 分子式: C27H28FN3O5
• 平均质量: 493.5267232
• 单一同位素质量: 493.20129923
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(NC(=O)C)cc1)OCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccc(cc2)F)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C27H28FN3O5/c1-18(32)29-22-9-5-19(6-10-22)16-30-12-11-23-26(27(34)35-2)24(15-25(33)31(23)14-13-30)36-17-20-3-7-21(28)8-4-20/h3-10,15H,11-14,16-17H2,1-2H3,(H,29,32)
• InChIKey: UEGPEDKYYGSDMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(4-acetamidophenyl)methyl]-9-[(4-fluorophenyl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(4-acetamidophenyl)methyl]-9-[(4-fluorophenyl)methoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[4-(acetylamino)benzyl]-9-[(4-fluorobenzyl)oxy]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 14.355078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3042371
• LogD (pH = 7.4): 1.9635504
• Log P: 2.3503356
• 摩尔折射率: 136.6444 cm^3
• 极化性: 50.680183 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.17
• LOG S: -5.08
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 7