N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-4,4,4-trifluorobutanamide

• ChemBase编号: 380995
• 分子式: C16H18ClF3N2O2
• 平均质量: 362.7745296
• 单一同位素质量: 362.10089017
• SMILES: N1(C(=O)CC(C1)NC(=O)CCC(F)(F)F)CCc1cc(Cl)ccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CCc1cccc(c1)Cl)CCC(F)(F)F
• InChI: InChI=1S/C16H18ClF3N2O2/c17-12-3-1-2-11(8-12)5-7-22-10-13(9-15(22)24)21-14(23)4-6-16(18,19)20/h1-3,8,13H,4-7,9-10H2,(H,21,23)
• InChIKey: GSYJQYJJQXNEPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.355874
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3894804
• LogD (pH = 7.4): 2.3894763
• Log P: 2.3894806
• 摩尔折射率: 83.647 cm^3
• 极化性: 31.709862 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.19
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6