methyl 3-(2-chlorobenzenesulfonamido)-5-[(3-phenylpropanamido)methyl]benzoate

• ChemBase编号: 380122
• 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)CCc1ccccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)CCc2ccccc2)cc(c1)NS(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C24H23ClN2O5S/c1-32-24(29)19-13-18(16-26-23(28)12-11-17-7-3-2-4-8-17)14-20(15-19)27-33(30,31)22-10-6-5-9-21(22)25/h2-10,13-15,27H,11-12,16H2,1H3,(H,26,28)
• InChIKey: DPDXHBUNVVQLSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chlorobenzenesulfonamido)-5-[(3-phenylpropanamido)methyl]benzoate
• IUPAC传统名: methyl 3-(2-chlorobenzenesulfonamido)-5-[(3-phenylpropanamido)methyl]benzoate
• 别名: methyl 3-{[(2-chlorophenyl)sulfonyl]amino}-5-{[(3-phenylpropanoyl)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): 4.2809753
• LogD (pH = 7.4): 3.8742812
• Log P: 4.2919564
• 摩尔折射率: 126.9604 cm^3
• 极化性: 49.69916 Å^3
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.31
• LOG S: -5.3
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 8