3-[(4-acetamidophenyl)methyl]-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: 691474
• 分子式: C27H29FN4O4
• 平均质量: 492.5419632
• 单一同位素质量: 492.21728365
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(NC(=O)C)cc1)OC)C(=O)NCc1cc(F)ccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccc(c1)F)CCN(CC2)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C27H29FN4O4/c1-18(33)30-22-8-6-19(7-9-22)17-31-11-10-23-26(24(36-2)15-25(34)32(23)13-12-31)27(35)29-16-20-4-3-5-21(28)14-20/h3-9,14-15H,10-13,16-17H2,1-2H3,(H,29,35)(H,30,33)
• InChIKey: OYHKKCVSMVRFFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-acetamidophenyl)methyl]-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-[(4-acetamidophenyl)methyl]-N-[(3-fluorophenyl)methyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[4-(acetylamino)benzyl]-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: 14.114756
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.44565317
• LogD (pH = 7.4): 1.1175172
• Log P: 1.3878417
• 摩尔折射率: 138.5942 cm^3
• 极化性: 51.113758 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 2.44
• LOG S: -5.19
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6