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

• ChemBase编号: 320848
• 分子式: C24H23FN4O3S
• 平均质量: 466.5278232
• 单一同位素质量: 466.14748984
• SMILES: S(=O)(=O)(Nc1cc2c(c(C(=O)NCc3cc(F)ccc3)c1)n(c(n2)C)CC)c1ccccc1
• Canonical SMILES: CCn1c(C)nc2c1c(cc(c2)NS(=O)(=O)c1ccccc1)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C24H23FN4O3S/c1-3-29-16(2)27-22-14-19(28-33(31,32)20-10-5-4-6-11-20)13-21(23(22)29)24(30)26-15-17-8-7-9-18(25)12-17/h4-14,28H,3,15H2,1-2H3,(H,26,30)
• InChIKey: JGLJRMKOBKBODQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5774674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8275585
• LogD (pH = 7.4): 3.1774096
• Log P: 3.257044
• 摩尔折射率: 124.6908 cm^3
• 极化性: 48.795715 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: 4.67
• LOG S: -5.9
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5