methyl 2-[(5-benzenesulfonamido-1-ethyl-2-methyl-1H-1,3-benzodiazol-7-yl)formamido]acetate

• ChemBase编号: 424174
• 分子式: C20H22N4O5S
• 平均质量: 430.47748
• 单一同位素质量: 430.13109082
• SMILES: S(=O)(=O)(Nc1cc2c(c(C(=O)NCC(=O)OC)c1)n(c(n2)C)CC)c1ccccc1
• Canonical SMILES: COC(=O)CNC(=O)c1cc(cc2c1n(CC)c(n2)C)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C20H22N4O5S/c1-4-24-13(2)22-17-11-14(23-30(27,28)15-8-6-5-7-9-15)10-16(19(17)24)20(26)21-12-18(25)29-3/h5-11,23H,4,12H2,1-3H3,(H,21,26)
• InChIKey: SSDVESFUUUCWHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(5-benzenesulfonamido-1-ethyl-2-methyl-1H-1,3-benzodiazol-7-yl)formamido]acetate
• IUPAC传统名: methyl 2-[(6-benzenesulfonamido-3-ethyl-2-methyl-1,3-benzodiazol-4-yl)formamido]acetate
• 别名: methyl N-({1-ethyl-2-methyl-5-[(phenylsulfonyl)amino]-1H-benzimidazol-7-yl}carbonyl)glycinate

理论计算性质

JChem

• Acid pKa: 7.577263
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.58697355
• LogD (pH = 7.4): 0.93427855
• Log P: 1.0141271
• 摩尔折射率: 110.7155 cm^3
• 极化性: 44.02895 Å^3
• 极化表面积: 119.39 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: 7
• 质子供体: 2
• Log P: 2.56
• LOG S: -4.52
• 极化表面积: 119.39 Å^2
• 可自由旋转的化学键: 5