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

• ChemBase编号: 337607
• 分子式: C20H19F3N2O5S
• 平均质量: 456.4354696
• 单一同位素质量: 456.09667738
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)C1CC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C2CC2)cc(c1)NS(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H19F3N2O5S/c1-30-19(27)14-7-12(11-24-18(26)13-5-6-13)8-16(9-14)25-31(28,29)17-4-2-3-15(10-17)20(21,22)23/h2-4,7-10,13,25H,5-6,11H2,1H3,(H,24,26)
• InChIKey: XLPOMTFDLLXZDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(cyclopropylformamido)methyl]-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• IUPAC传统名: methyl 3-[(cyclopropylformamido)methyl]-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• 别名: methyl 3-{[(cyclopropylcarbonyl)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): 3.0635767
• LogD (pH = 7.4): 2.883091
• Log P: 3.0666478
• 摩尔折射率: 106.2056 cm^3
• 极化性: 40.54793 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: 3.23
• LOG S: -4.99
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 6