methyl 3-(acetamidomethyl)-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate

• ChemBase编号: 665468
• 分子式: C18H17F3N2O5S
• 平均质量: 430.3981896
• 单一同位素质量: 430.08102731
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C)cc(c1)NS(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O5S/c1-11(24)22-10-12-6-13(17(25)28-2)8-15(7-12)23-29(26,27)16-5-3-4-14(9-16)18(19,20)21/h3-9,23H,10H2,1-2H3,(H,22,24)
• InChIKey: YRQMCBUJJYYJFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(acetamidomethyl)-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• IUPAC传统名: methyl 3-(acetamidomethyl)-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• 别名: methyl 3-[(acetylamino)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): 2.2837806
• LogD (pH = 7.4): 2.1032948
• Log P: 2.2868516
• 摩尔折射率: 98.8064 cm^3
• 极化性: 37.622925 Å^3
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.08
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 5