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

• ChemBase编号: 323098
• 分子式: C19H31N5O3S2
• 平均质量: 441.61114
• 单一同位素质量: 441.18683188
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)NCCCSC)c1)C)CC(C)C)N(C)C
• Canonical SMILES: CSCCCNC(=O)c1cc(cc2c1n(C)c(n2)CC(C)C)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C19H31N5O3S2/c1-13(2)10-17-21-16-12-14(22-29(26,27)23(3)4)11-15(18(16)24(17)5)19(25)20-8-7-9-28-6/h11-13,22H,7-10H2,1-6H3,(H,20,25)
• InChIKey: WDLVAWSREMALKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.449295
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.043082
• LogD (pH = 7.4): 1.4713122
• Log P: 1.485358
• 摩尔折射率: 119.1461 cm^3
• 极化性: 47.471916 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.98
• LOG S: -6.04
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6