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

• ChemBase编号: 420811
• 分子式: C22H25ClN2O5S
• 平均质量: 464.9623
• 单一同位素质量: 464.11727059
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)CC1CCCC1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)CC2CCCC2)cc(c1)NS(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C22H25ClN2O5S/c1-30-22(27)17-10-16(14-24-21(26)12-15-6-2-3-7-15)11-18(13-17)25-31(28,29)20-9-5-4-8-19(20)23/h4-5,8-11,13,15,25H,2-3,6-7,12,14H2,1H3,(H,24,26)
• InChIKey: ORLFIJYTFPHZHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chlorobenzenesulfonamido)-5-[(2-cyclopentylacetamido)methyl]benzoate
• IUPAC传统名: methyl 3-(2-chlorobenzenesulfonamido)-5-[(2-cyclopentylacetamido)methyl]benzoate
• 别名: methyl 3-{[(2-chlorophenyl)sulfonyl]amino}-5-{[(cyclopentylacetyl)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): 3.8596015
• LogD (pH = 7.4): 3.4529078
• Log P: 3.8705828
• 摩尔折射率: 118.8138 cm^3
• 极化性: 46.77301 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: 4.3
• LOG S: -5.09
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 7