3-(3,5-difluorobenzoyl)-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: 441112
• 分子式: C26H25F2N3O5
• 平均质量: 497.4906064
• 单一同位素质量: 497.17622736
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc(cc(c1)F)F)CC2)OC)C(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccc(c1)OC)CCN(CC2)C(=O)c1cc(F)cc(c1)F
• InChI: InChI=1S/C26H25F2N3O5/c1-35-20-5-3-4-16(10-20)15-29-25(33)24-21-6-7-30(8-9-31(21)23(32)14-22(24)36-2)26(34)17-11-18(27)13-19(28)12-17/h3-5,10-14H,6-9,15H2,1-2H3,(H,29,33)
• InChIKey: HKDOJJBGJPKQMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-difluorobenzoyl)-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-(3,5-difluorobenzoyl)-9-methoxy-N-[(3-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(3,5-difluorobenzoyl)-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: 14.090359
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4917569
• LogD (pH = 7.4): 1.4917576
• Log P: 1.4917576
• 摩尔折射率: 130.7399 cm^3
• 极化性: 47.996845 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -5.8
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4