methyl 3-(2-chlorobenzenesulfonamido)-5-(pent-4-enamidomethyl)benzoate

• ChemBase编号: 557766
• 分子式: C20H21ClN2O5S
• 平均质量: 436.90914
• 单一同位素质量: 436.08597046
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)NCc1cc(cc(c1)C(=O)OC)NS(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C20H21ClN2O5S/c1-3-4-9-19(24)22-13-14-10-15(20(25)28-2)12-16(11-14)23-29(26,27)18-8-6-5-7-17(18)21/h3,5-8,10-12,23H,1,4,9,13H2,2H3,(H,22,24)
• InChIKey: FIWCKPBBLVKACV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chlorobenzenesulfonamido)-5-(pent-4-enamidomethyl)benzoate
• IUPAC传统名: methyl 3-(2-chlorobenzenesulfonamido)-5-(pent-4-enamidomethyl)benzoate
• 别名: methyl 3-{[(2-chlorophenyl)sulfonyl]amino}-5-[(4-pentenoylamino)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): 3.287752
• LogD (pH = 7.4): 2.881058
• Log P: 3.298733
• 摩尔折射率: 111.5105 cm^3
• 极化性: 43.577507 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: 3.32
• LOG S: -4.18
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 8