methyl 3-(2-chlorobenzenesulfonamido)-5-{[2-(2-methylphenyl)acetamido]methyl}benzoate

• ChemBase编号: 598160
• 分子式: C24H23ClN2O5S
• 平均质量: 486.96782
• 单一同位素质量: 486.10162053
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)Cc1c(C)cccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)Cc2ccccc2C)cc(c1)NS(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C24H23ClN2O5S/c1-16-7-3-4-8-18(16)14-23(28)26-15-17-11-19(24(29)32-2)13-20(12-17)27-33(30,31)22-10-6-5-9-21(22)25/h3-13,27H,14-15H2,1-2H3,(H,26,28)
• InChIKey: HDSAHPHVBSZFEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chlorobenzenesulfonamido)-5-{[2-(2-methylphenyl)acetamido]methyl}benzoate
• IUPAC传统名: methyl 3-(2-chlorobenzenesulfonamido)-5-{[2-(2-methylphenyl)acetamido]methyl}benzoate
• 别名: methyl 3-{[(2-chlorophenyl)sulfonyl]amino}-5-({[(2-methylphenyl)acetyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 7.0376167
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.349828
• LogD (pH = 7.4): 3.9431338
• Log P: 4.360809
• 摩尔折射率: 127.4006 cm^3
• 极化性: 49.62288 Å^3
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.97
• LOG S: -5.39
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 7