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

• ChemBase编号: 611211
• 分子式: C15H16ClF3N2O2
• 平均质量: 348.7479496
• 单一同位素质量: 348.0852401
• SMILES: N1(C(=O)CC(C1)NC(=O)CCC(F)(F)F)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1ccccc1Cl)CCC(F)(F)F
• InChI: InChI=1S/C15H16ClF3N2O2/c16-12-4-2-1-3-10(12)8-21-9-11(7-14(21)23)20-13(22)5-6-15(17,18)19/h1-4,11H,5-9H2,(H,20,22)
• InChIKey: ZBEFSXFNTCISKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.252944
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.100819
• LogD (pH = 7.4): 2.1008139
• Log P: 2.1008193
• 摩尔折射率: 78.892 cm^3
• 极化性: 29.905512 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.73
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5