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

• ChemBase编号: 438874
• 分子式: C23H21ClN2O5S
• 平均质量: 472.94124
• 单一同位素质量: 472.08597046
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1cc(ccc1)C
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2cccc(c2)C)cc(c1)NS(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C23H21ClN2O5S/c1-15-6-5-7-17(10-15)22(27)25-14-16-11-18(23(28)31-2)13-19(12-16)26-32(29,30)21-9-4-3-8-20(21)24/h3-13,26H,14H2,1-2H3,(H,25,27)
• InChIKey: XXKZJYMOMWBOIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.037614
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.3696623
• LogD (pH = 7.4): 3.962967
• Log P: 4.380644
• 摩尔折射率: 123.3492 cm^3
• 极化性: 47.57831 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: 4.59
• LOG S: -5.87
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 6