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

• ChemBase编号: 833621
• 分子式: C22H31N5O3S2
• 平均质量: 477.64324
• 单一同位素质量: 477.18683188
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)NC(c2sccc2)CC)c1)C)CC(C)C)N(C)C
• Canonical SMILES: CCC(c1cccs1)NC(=O)c1cc(cc2c1n(C)c(n2)CC(C)C)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C22H31N5O3S2/c1-7-17(19-9-8-10-31-19)24-22(28)16-12-15(25-32(29,30)26(4)5)13-18-21(16)27(6)20(23-18)11-14(2)3/h8-10,12-14,17,25H,7,11H2,1-6H3,(H,24,28)
• InChIKey: OZDPBGLAKGIZFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.448105
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6155655
• LogD (pH = 7.4): 3.0396905
• Log P: 3.0535736
• 摩尔折射率: 127.7541 cm^3
• 极化性: 50.818012 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: 4.46
• LOG S: -6.52
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5