5-benzenesulfonamido-N-[(2,3-difluorophenyl)methyl]-1-ethyl-2-methyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 432029
• 分子式: C24H22F2N4O3S
• 平均质量: 484.5182864
• 单一同位素质量: 484.13806802
• SMILES: S(=O)(=O)(Nc1cc2c(c(C(=O)NCc3c(c(F)ccc3)F)c1)n(c(n2)C)CC)c1ccccc1
• Canonical SMILES: CCn1c(C)nc2c1c(cc(c2)NS(=O)(=O)c1ccccc1)C(=O)NCc1cccc(c1F)F
• InChI: InChI=1S/C24H22F2N4O3S/c1-3-30-15(2)28-21-13-17(29-34(32,33)18-9-5-4-6-10-18)12-19(23(21)30)24(31)27-14-16-8-7-11-20(25)22(16)26/h4-13,29H,3,14H2,1-2H3,(H,27,31)
• InChIKey: ARIYUGDCJPRODE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzenesulfonamido-N-[(2,3-difluorophenyl)methyl]-1-ethyl-2-methyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-benzenesulfonamido-N-[(2,3-difluorophenyl)methyl]-3-ethyl-2-methyl-1,3-benzodiazole-4-carboxamide
• 别名: N-(2,3-difluorobenzyl)-1-ethyl-2-methyl-5-[(phenylsulfonyl)amino]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 7.577464
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9703076
• LogD (pH = 7.4): 3.3201146
• Log P: 3.3997526
• 摩尔折射率: 124.9072 cm^3
• 极化性: 48.492664 Å^3
• 极化表面积: 93.09 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: 5
• 质子供体: 2
• Log P: 4.75
• LOG S: -6.84
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5