4,4,4-trifluoro-N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}butanamide

• ChemBase编号: 706813
• 分子式: C17H21F3N2O3
• 平均质量: 358.3554496
• 单一同位素质量: 358.1504272
• SMILES: N1(C(=O)CC(C1)NC(=O)CCC(F)(F)F)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)CCC(F)(F)F
• InChI: InChI=1S/C17H21F3N2O3/c1-25-14-4-2-12(3-5-14)7-9-22-11-13(10-16(22)24)21-15(23)6-8-17(18,19)20/h2-5,13H,6-11H2,1H3,(H,21,23)
• InChIKey: PCCBIDAMMUHVEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}butanamide
• IUPAC传统名: 4,4,4-trifluoro-N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}butanamide
• 别名: 4,4,4-trifluoro-N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pyrrolidinyl}butanamide

理论计算性质

JChem

• Acid pKa: 12.810313
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6277645
• LogD (pH = 7.4): 1.627763
• Log P: 1.6277646
• 摩尔折射率: 85.3054 cm^3
• 极化性: 32.305466 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.31
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6