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

• ChemBase编号: 541998
• 分子式: C27H28FN3O4
• 平均质量: 477.5273232
• 单一同位素质量: 477.20638461
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc(c(cc1)C)C)CC2)OC)C(=O)NCc1cc(F)ccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccc(c1)F)CCN(CC2)C(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C27H28FN3O4/c1-17-7-8-20(13-18(17)2)27(34)30-10-9-22-25(23(35-3)15-24(32)31(22)12-11-30)26(33)29-16-19-5-4-6-21(28)14-19/h4-8,13-15H,9-12,16H2,1-3H3,(H,29,33)
• InChIKey: LVAPXPFTHXKFFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethylbenzoyl)-N-[(3-fluorophenyl)methyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-(3,4-dimethylbenzoyl)-N-[(3-fluorophenyl)methyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(3,4-dimethylbenzoyl)-N-(3-fluorobenzyl)-9-methoxy-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: 14.346483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5335689
• LogD (pH = 7.4): 2.5335698
• Log P: 2.5335698
• 摩尔折射率: 134.1427 cm^3
• 极化性: 49.236984 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -6.55
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 4