5-ethanesulfonamido-1-methyl-N-[2-(methylsulfanyl)ethyl]-2-phenyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 829998
• 分子式: C20H24N4O3S2
• 平均质量: 432.55956
• 单一同位素质量: 432.12898265
• SMILES: n1(c(nc2c1c(C(=O)NCCSC)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: CSCCNC(=O)c1cc(cc2c1n(C)c(n2)c1ccccc1)NS(=O)(=O)CC
• InChI: InChI=1S/C20H24N4O3S2/c1-4-29(26,27)23-15-12-16(20(25)21-10-11-28-3)18-17(13-15)22-19(24(18)2)14-8-6-5-7-9-14/h5-9,12-13,23H,4,10-11H2,1-3H3,(H,21,25)
• InChIKey: JUMGHMLROYRDLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethanesulfonamido-1-methyl-N-[2-(methylsulfanyl)ethyl]-2-phenyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-ethanesulfonamido-3-methyl-N-[2-(methylsulfanyl)ethyl]-2-phenyl-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(ethylsulfonyl)amino]-1-methyl-N-[2-(methylthio)ethyl]-2-phenyl-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 8.467017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1672602
• LogD (pH = 7.4): 2.223598
• Log P: 2.2567723
• 摩尔折射率: 127.6234 cm^3
• 极化性: 47.073467 Å^3
• 极化表面积: 93.09 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: 5
• 质子供体: 2
• Log P: 3.59
• LOG S: -5.48
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5