5-[(dimethylsulfamoyl)amino]-N,1-dimethyl-2-(2-methylpropyl)-N-(thiophen-3-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 465478
• 分子式: C21H29N5O3S2
• 平均质量: 463.61666
• 单一同位素质量: 463.17118181
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)N(Cc2cscc2)C)c1)C)CC(C)C)N(C)C
• Canonical SMILES: CC(Cc1nc2c(n1C)c(cc(c2)NS(=O)(=O)N(C)C)C(=O)N(Cc1cscc1)C)C
• InChI: InChI=1S/C21H29N5O3S2/c1-14(2)9-19-22-18-11-16(23-31(28,29)24(3)4)10-17(20(18)26(19)6)21(27)25(5)12-15-7-8-30-13-15/h7-8,10-11,13-14,23H,9,12H2,1-6H3
• InChIKey: ZBFWAYAHKKUCDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.444621
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7754357
• LogD (pH = 7.4): 2.1921086
• Log P: 2.2057128
• 摩尔折射率: 123.9239 cm^3
• 极化性: 48.977417 Å^3
• 极化表面积: 87.54 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: 6
• 质子供体: 1
• Log P: 3.33
• LOG S: -5.7
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5