methyl 3-[(2-ethylbutanamido)methyl]-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate

• ChemBase编号: 520586
• 分子式: C22H25F3N2O5S
• 平均质量: 486.5045096
• 单一同位素质量: 486.14362757
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)C(CC)CC)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCC(C(=O)NCc1cc(cc(c1)C(=O)OC)NS(=O)(=O)c1cccc(c1)C(F)(F)F)CC
• InChI: InChI=1S/C22H25F3N2O5S/c1-4-15(5-2)20(28)26-13-14-9-16(21(29)32-3)11-18(10-14)27-33(30,31)19-8-6-7-17(12-19)22(23,24)25/h6-12,15,27H,4-5,13H2,1-3H3,(H,26,28)
• InChIKey: DOVRRSXIVFTCJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2-ethylbutanamido)methyl]-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• IUPAC传统名: methyl 3-[(2-ethylbutanamido)methyl]-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• 别名: methyl 3-{[(2-ethylbutanoyl)amino]methyl}-5-({[3-(trifluoromethyl)phenyl]sulfonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 7.5959744
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.41644
• LogD (pH = 7.4): 4.2359543
• Log P: 4.419511
• 摩尔折射率: 117.2098 cm^3
• 极化性: 44.87859 Å^3
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.77
• LOG S: -5.81
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 6