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

• ChemBase编号: 319908
• 分子式: C20H33N5O3S
• 平均质量: 423.57272
• 单一同位素质量: 423.23041094
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)NCC(CC)C)c1)C)CC(C)C)N(C)C
• Canonical SMILES: CCC(CNC(=O)c1cc(cc2c1n(C)c(n2)CC(C)C)NS(=O)(=O)N(C)C)C
• InChI: InChI=1S/C20H33N5O3S/c1-8-14(4)12-21-20(26)16-10-15(23-29(27,28)24(5)6)11-17-19(16)25(7)18(22-17)9-13(2)3/h10-11,13-14,23H,8-9,12H2,1-7H3,(H,21,26)
• InChIKey: LWPHSNLMFHKZBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.44927
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7238241
• LogD (pH = 7.4): 2.1519518
• Log P: 2.1659935
• 摩尔折射率: 115.654 cm^3
• 极化性: 46.248287 Å^3
• 极化表面积: 96.33 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: 6
• 质子供体: 2
• Log P: 3.76
• LOG S: -5.71
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5