methyl 3-{[(4-methyl-1,2,5-oxadiazol-3-yl)formamido]methyl}-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate

• ChemBase编号: 760160
• 分子式: C20H17F3N4O6S
• 平均质量: 498.4323896
• 单一同位素质量: 498.08208994
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1nonc1C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)c1nonc1C)NS(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H17F3N4O6S/c1-11-17(26-33-25-11)18(28)24-10-12-6-13(19(29)32-2)8-15(7-12)27-34(30,31)16-5-3-4-14(9-16)20(21,22)23/h3-9,27H,10H2,1-2H3,(H,24,28)
• InChIKey: KWJJFKIAYHCJAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(4-methyl-1,2,5-oxadiazol-3-yl)formamido]methyl}-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• IUPAC传统名: methyl 3-{[(4-methyl-1,2,5-oxadiazol-3-yl)formamido]methyl}-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• 别名: methyl 3-({[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]amino}methyl)-5-({[3-(trifluoromethyl)phenyl]sulfonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 7.5959315
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2440205
• LogD (pH = 7.4): 2.0635116
• Log P: 2.2470918
• 摩尔折射率: 114.067 cm^3
• 极化性: 42.237076 Å^3
• 极化表面积: 140.49 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: 4.05
• LOG S: -5.45
• 极化表面积: 140.49 Å^2
• 可自由旋转的化学键: 6