3-[2-(2-fluorophenyl)acetyl]-9-methoxy-N-[(3-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 452231
• 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(C(=O)Cc1c(F)cccc1)CC2)OC)C(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccc(c1)OC)CCN(CC2)C(=O)Cc1ccccc1F
• InChI: InChI=1S/C27H28FN3O5/c1-35-20-8-5-6-18(14-20)17-29-27(34)26-22-10-11-30(12-13-31(22)25(33)16-23(26)36-2)24(32)15-19-7-3-4-9-21(19)28/h3-9,14,16H,10-13,15,17H2,1-2H3,(H,29,34)
• InChIKey: PXZMPAABDBLFCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-fluorophenyl)acetyl]-9-methoxy-N-[(3-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[2-(2-fluorophenyl)acetyl]-9-methoxy-N-[(3-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[(2-fluorophenyl)acetyl]-9-methoxy-N-(3-methoxybenzyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.544936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3292204
• LogD (pH = 7.4): 1.3292211
• Log P: 1.3292211
• 摩尔折射率: 134.5749 cm^3
• 极化性: 50.300495 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.81
• LOG S: -5.18
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5