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

• ChemBase编号: 345417
• 分子式: C22H27F2N5O3S
• 平均质量: 479.5432864
• 单一同位素质量: 479.18026719
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)NCc2c(c(F)ccc2)F)c1)C)CC(C)C)N(C)C
• Canonical SMILES: CC(Cc1nc2c(n1C)c(cc(c2)NS(=O)(=O)N(C)C)C(=O)NCc1cccc(c1F)F)C
• InChI: InChI=1S/C22H27F2N5O3S/c1-13(2)9-19-26-18-11-15(27-33(31,32)28(3)4)10-16(21(18)29(19)5)22(30)25-12-14-7-6-8-17(23)20(14)24/h6-8,10-11,13,27H,9,12H2,1-5H3,(H,25,30)
• InChIKey: KJKITELCXLKKPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.448632
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0471048
• LogD (pH = 7.4): 2.473044
• Log P: 2.4869986
• 摩尔折射率: 122.3542 cm^3
• 极化性: 47.85475 Å^3
• 极化表面积: 96.33 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: 2
• Log P: 3.96
• LOG S: -7.43
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5