3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-5-methoxybenzoic acid

• ChemBase编号: 693143
• 分子式: C13H14F3NO4
• 平均质量: 305.2497696
• 单一同位素质量: 305.08749259
• SMILES: C(=O)(c1cc(C(=O)O)cc(c1)OC)N(CC(F)(F)F)CC
• Canonical SMILES: COc1cc(cc(c1)C(=O)O)C(=O)N(CC(F)(F)F)CC
• InChI: InChI=1S/C13H14F3NO4/c1-3-17(7-13(14,15)16)11(18)8-4-9(12(19)20)6-10(5-8)21-2/h4-6H,3,7H2,1-2H3,(H,19,20)
• InChIKey: JIDFNCCPCDNVDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-5-methoxybenzoic acid
• IUPAC传统名: 3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-5-methoxybenzoic acid
• 别名: 3-{[ethyl(2,2,2-trifluoroethyl)amino]carbonyl}-5-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.6458814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23197258
• LogD (pH = 7.4): -1.2434204
• Log P: 2.083054
• 摩尔折射率: 68.8479 cm^3
• 极化性: 24.93978 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.98
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6