3-(2-chlorobenzoyl)-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: 682179
• 分子式: C25H23ClFN3O4
• 平均质量: 483.9192232
• 单一同位素质量: 483.13611213
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(Cl)cccc1)CC2)OC)C(=O)NCc1cc(F)ccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccc(c1)F)CCN(CC2)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C25H23ClFN3O4/c1-34-21-14-22(31)30-12-11-29(25(33)18-7-2-3-8-19(18)26)10-9-20(30)23(21)24(32)28-15-16-5-4-6-17(27)13-16/h2-8,13-14H,9-12,15H2,1H3,(H,28,32)
• InChIKey: AMOWJGSKSHBIMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorobenzoyl)-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-(2-chlorobenzoyl)-N-[(3-fluorophenyl)methyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(2-chlorobenzoyl)-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: 13.7440405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.110771
• LogD (pH = 7.4): 2.1107714
• Log P: 2.1107717
• 摩尔折射率: 128.8651 cm^3
• 极化性: 47.64736 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: 2.97
• LOG S: -6.27
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 4