methyl 3-(2-chlorobenzenesulfonamido)-5-[(2,2-dimethylpropanamido)methyl]benzoate

• ChemBase编号: 608055
• 分子式: C20H23ClN2O5S
• 平均质量: 438.92502
• 单一同位素质量: 438.10162053
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)C(C)(C)C
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)C(C)(C)C)NS(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C20H23ClN2O5S/c1-20(2,3)19(25)22-12-13-9-14(18(24)28-4)11-15(10-13)23-29(26,27)17-8-6-5-7-16(17)21/h5-11,23H,12H2,1-4H3,(H,22,25)
• InChIKey: WMDPUPVBWGKJQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chlorobenzenesulfonamido)-5-[(2,2-dimethylpropanamido)methyl]benzoate
• IUPAC传统名: methyl 3-(2-chlorobenzenesulfonamido)-5-[(2,2-dimethylpropanamido)methyl]benzoate
• 别名: methyl 3-{[(2-chlorophenyl)sulfonyl]amino}-5-{[(2,2-dimethylpropanoyl)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): 3.801603
• LogD (pH = 7.4): 3.3949091
• Log P: 3.8125842
• 摩尔折射率: 111.3399 cm^3
• 极化性: 43.824894 Å^3
• 极化表面积: 101.57 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: 3.45
• LOG S: -4.25
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 6