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

• ChemBase编号: 690717
• 分子式: C21H23F3N2O5S
• 平均质量: 472.4779296
• 单一同位素质量: 472.12797751
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)C(C)(C)C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C(C)(C)C)cc(c1)NS(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H23F3N2O5S/c1-20(2,3)19(28)25-12-13-8-14(18(27)31-4)10-16(9-13)26-32(29,30)17-7-5-6-15(11-17)21(22,23)24/h5-11,26H,12H2,1-4H3,(H,25,28)
• InChIKey: USCQUFHIYDRDRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2,2-dimethylpropanamido)methyl]-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• IUPAC传统名: methyl 3-[(2,2-dimethylpropanamido)methyl]-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• 别名: methyl 3-{[(2,2-dimethylpropanoyl)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): 4.083317
• LogD (pH = 7.4): 3.902831
• Log P: 4.086388
• 摩尔折射率: 112.5088 cm^3
• 极化性: 43.061443 Å^3
• 极化表面积: 101.57 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: 5
• 质子供体: 2
• Log P: 4.11
• LOG S: -5.4
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 6