methyl 3-(2-chlorobenzenesulfonamido)-5-{[2-(dimethyl-1H-1,2,4-triazol-1-yl)acetamido]methyl}benzoate

• ChemBase编号: 680023
• 分子式: C21H22ClN5O5S
• 平均质量: 491.94788
• 单一同位素质量: 491.10301751
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)Cn1nc(nc1C)C
• Canonical SMILES: COC(=O)c1cc(CNC(=O)Cn2nc(nc2C)C)cc(c1)NS(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C21H22ClN5O5S/c1-13-24-14(2)27(25-13)12-20(28)23-11-15-8-16(21(29)32-3)10-17(9-15)26-33(30,31)19-7-5-4-6-18(19)22/h4-10,26H,11-12H2,1-3H3,(H,23,28)
• InChIKey: GYIGGPAXSCUNTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chlorobenzenesulfonamido)-5-{[2-(dimethyl-1H-1,2,4-triazol-1-yl)acetamido]methyl}benzoate
• IUPAC传统名: methyl 3-(2-chlorobenzenesulfonamido)-5-{[2-(dimethyl-1,2,4-triazol-1-yl)acetamido]methyl}benzoate
• 别名: methyl 3-{[(2-chlorophenyl)sulfonyl]amino}-5-({[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 7.03764
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.251915
• LogD (pH = 7.4): 1.8236725
• Log P: 2.2640522
• 摩尔折射率: 134.279 cm^3
• 极化性: 47.419804 Å^3
• 极化表面积: 132.28 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: 8
• 质子供体: 2
• Log P: 2.27
• LOG S: -4.68
• 极化表面积: 132.28 Å^2
• 可自由旋转的化学键: 7