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

• ChemBase编号: 594904
• 分子式: C21H29N5O4S
• 平均质量: 447.55106
• 单一同位素质量: 447.19402543
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)NCc2oc(cc2)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)NCc1ccc(o1)C)C
• InChI: InChI=1S/C21H29N5O4S/c1-13(2)9-19-23-18-11-15(24-31(28,29)25(4)5)10-17(20(18)26(19)6)21(27)22-12-16-8-7-14(3)30-16/h7-8,10-11,13,24H,9,12H2,1-6H3,(H,22,27)
• InChIKey: LESFRLCQQNIKCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.448431
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.022379
• LogD (pH = 7.4): 1.4474814
• Log P: 1.4614028
• 摩尔折射率: 119.462 cm^3
• 极化性: 47.12138 Å^3
• 极化表面积: 109.47 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: 7
• 质子供体: 2
• Log P: 3.42
• LOG S: -6.05
• 极化表面积: 109.47 Å^2
• 可自由旋转的化学键: 5