N-cycloheptyl-5-[(dimethylsulfamoyl)amino]-1-methyl-2-(2-methylpropyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 374958
• 分子式: C22H35N5O3S
• 平均质量: 449.61
• 单一同位素质量: 449.24606101
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)NC2CCCCCC2)c1)C)CC(C)C)N(C)C
• Canonical SMILES: CC(Cc1nc2c(n1C)c(cc(c2)NS(=O)(=O)N(C)C)C(=O)NC1CCCCCC1)C
• InChI: InChI=1S/C22H35N5O3S/c1-15(2)12-20-24-19-14-17(25-31(29,30)26(3)4)13-18(21(19)27(20)5)22(28)23-16-10-8-6-7-9-11-16/h13-16,25H,6-12H2,1-5H3,(H,23,28)
• InChIKey: YBTAMLAJSYXVGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-5-[(dimethylsulfamoyl)amino]-1-methyl-2-(2-methylpropyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: N-cycloheptyl-6-[(dimethylsulfamoyl)amino]-3-methyl-2-(2-methylpropyl)-1,3-benzodiazole-4-carboxamide
• 别名: N-cycloheptyl-5-{[(dimethylamino)sulfonyl]amino}-2-isobutyl-1-methyl-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 9.448786
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2804177
• LogD (pH = 7.4): 2.7069812
• Log P: 2.7209609
• 摩尔折射率: 122.924 cm^3
• 极化性: 49.202236 Å^3
• 极化表面积: 96.33 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: 6
• 质子供体: 2
• Log P: 4.37
• LOG S: -6.37
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4