5-[(dimethylsulfamoyl)amino]-1-methyl-N-[2-methyl-2-(morpholin-4-yl)propyl]-2-(2-methylpropyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 823322
• 分子式: C23H38N6O4S
• 平均质量: 494.65062
• 单一同位素质量: 494.26752473
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)NCC(N2CCOCC2)(C)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)NCC(N1CCOCC1)(C)C)C
• InChI: InChI=1S/C23H38N6O4S/c1-16(2)12-20-25-19-14-17(26-34(31,32)27(5)6)13-18(21(19)28(20)7)22(30)24-15-23(3,4)29-8-10-33-11-9-29/h13-14,16,26H,8-12,15H2,1-7H3,(H,24,30)
• InChIKey: FTAAQFCJAASBFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.449846
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.65127647
• LogD (pH = 7.4): 0.8851193
• Log P: 0.97441745
• 摩尔折射率: 133.4594 cm^3
• 极化性: 53.27348 Å^3
• 极化表面积: 108.8 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: 8
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.46
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 6