1-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 462934
• 分子式: C14H14F3NO4
• 平均质量: 317.2604696
• 单一同位素质量: 317.08749259
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(C(F)(F)F)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1C(F)(F)F)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C14H14F3NO4/c1-2-22-11-4-3-9(6-10(11)14(15,16)17)18-7-8(13(20)21)5-12(18)19/h3-4,6,8H,2,5,7H2,1H3,(H,20,21)
• InChIKey: BYHIHUKLMLHHHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7073328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.034060005
• LogD (pH = 7.4): -1.5448419
• Log P: 1.7576624
• 摩尔折射率: 70.2036 cm^3
• 极化性: 26.240763 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.42
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4