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

• ChemBase编号: 414361
• 分子式: C20H24N4O3S2
• 平均质量: 432.55956
• 单一同位素质量: 432.12898265
• SMILES: S(=O)(=O)(Nc1cc2c(c(C(=O)NCCSC)c1)n(c(n2)C)CC)c1ccccc1
• Canonical SMILES: CSCCNC(=O)c1cc(cc2c1n(CC)c(n2)C)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C20H24N4O3S2/c1-4-24-14(2)22-18-13-15(23-29(26,27)16-8-6-5-7-9-16)12-17(19(18)24)20(25)21-10-11-28-3/h5-9,12-13,23H,4,10-11H2,1-3H3,(H,21,25)
• InChIKey: QCYURCYJCSGMOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.577649
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7505664
• LogD (pH = 7.4): 2.1024742
• Log P: 2.1819324
• 摩尔折射率: 116.9877 cm^3
• 极化性: 46.288822 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: 3.39
• LOG S: -5.11
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5