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

• ChemBase编号: 375457
• 分子式: C18H19ClN2O6S
• 平均质量: 426.87126
• 单一同位素质量: 426.06523502
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)COC
• Canonical SMILES: COCC(=O)NCc1cc(cc(c1)C(=O)OC)NS(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C18H19ClN2O6S/c1-26-11-17(22)20-10-12-7-13(18(23)27-2)9-14(8-12)21-28(24,25)16-6-4-3-5-15(16)19/h3-9,21H,10-11H2,1-2H3,(H,20,22)
• InChIKey: CUCROLGFZJDELT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.037616
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8279451
• LogD (pH = 7.4): 1.4212495
• Log P: 1.8389262
• 摩尔折射率: 104.0909 cm^3
• 极化性: 40.901592 Å^3
• 极化表面积: 110.8 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: 6
• 质子供体: 2
• Log P: 2.1
• LOG S: -2.8
• 极化表面积: 110.8 Å^2
• 可自由旋转的化学键: 6