3-[2-(3-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: 399772
• 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)Cc1cc(F)ccc1)CC2)OC)C(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccc(c1)OC)CCN(CC2)C(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C27H28FN3O5/c1-35-21-8-4-6-19(14-21)17-29-27(34)26-22-9-10-30(11-12-31(22)25(33)16-23(26)36-2)24(32)15-18-5-3-7-20(28)13-18/h3-8,13-14,16H,9-12,15,17H2,1-2H3,(H,29,34)
• InChIKey: XHPBHURUBDZWTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-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-(3-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-[(3-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: 14.858351
• 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: 50.300602 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: -5.29
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5