methyl 3-(2-chlorobenzenesulfonamido)-5-{[(5-propyl-1,2-oxazol-3-yl)formamido]methyl}benzoate

• ChemBase编号: 342875
• 分子式: C22H22ClN3O6S
• 平均质量: 491.94458
• 单一同位素质量: 491.09178412
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)NCc1cc(cc(c1)C(=O)OC)NS(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C22H22ClN3O6S/c1-3-6-17-12-19(25-32-17)21(27)24-13-14-9-15(22(28)31-2)11-16(10-14)26-33(29,30)20-8-5-4-7-18(20)23/h4-5,7-12,26H,3,6,13H2,1-2H3,(H,24,27)
• InChIKey: PYKYSMJEFRQPIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chlorobenzenesulfonamido)-5-{[(5-propyl-1,2-oxazol-3-yl)formamido]methyl}benzoate
• IUPAC传统名: methyl 3-(2-chlorobenzenesulfonamido)-5-{[(5-propyl-1,2-oxazol-3-yl)formamido]methyl}benzoate
• 别名: methyl 3-{[(2-chlorophenyl)sulfonyl]amino}-5-({[(5-propyl-3-isoxazolyl)carbonyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 7.0376115
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.773289
• LogD (pH = 7.4): 3.3665893
• Log P: 3.7842703
• 摩尔折射率: 123.6527 cm^3
• 极化性: 47.353477 Å^3
• 极化表面积: 127.6 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: 7
• 质子供体: 2
• Log P: 4.18
• LOG S: -5.64
• 极化表面积: 127.6 Å^2
• 可自由旋转的化学键: 6