methyl 9-(cyclopentyloxy)-7-oxo-3-(4-sulfamoylbenzoyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 625760
• 分子式: C23H27N3O7S
• 平均质量: 489.54138
• 单一同位素质量: 489.15697122
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ccc(S(=O)(=O)N)cc1)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C23H27N3O7S/c1-32-23(29)21-18-10-11-25(22(28)15-6-8-17(9-7-15)34(24,30)31)12-13-26(18)20(27)14-19(21)33-16-4-2-3-5-16/h6-9,14,16H,2-5,10-13H2,1H3,(H2,24,30,31)
• InChIKey: NVKGBRKBAUUSNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-7-oxo-3-(4-sulfamoylbenzoyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(cyclopentyloxy)-7-oxo-3-(4-sulfamoylbenzoyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[4-(aminosulfonyl)benzoyl]-9-(cyclopentyloxy)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 9.943531
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5627646
• LogD (pH = 7.4): 0.5616796
• Log P: 0.56277853
• 摩尔折射率: 125.8526 cm^3
• 极化性: 48.030003 Å^3
• 极化表面积: 136.31 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: 8
• 质子供体: 1
• Log P: 1.18
• LOG S: -4.09
• 极化表面积: 138.0 Å^2
• 可自由旋转的化学键: 5