4-(2-oxopyrrolidin-1-yl)-N-{1-[2-(trifluoromethyl)phenyl]ethyl}butanamide

• ChemBase编号: 318179
• 分子式: C17H21F3N2O2
• 平均质量: 342.3560496
• 单一同位素质量: 342.15551258
• SMILES: C(c1c(C(NC(=O)CCCN2C(=O)CCC2)C)cccc1)(F)(F)F
• Canonical SMILES: O=C(NC(c1ccccc1C(F)(F)F)C)CCCN1CCCC1=O
• InChI: InChI=1S/C17H21F3N2O2/c1-12(13-6-2-3-7-14(13)17(18,19)20)21-15(23)8-4-10-22-11-5-9-16(22)24/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,21,23)
• InChIKey: LDLDBZRVYNDGPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-oxopyrrolidin-1-yl)-N-{1-[2-(trifluoromethyl)phenyl]ethyl}butanamide
• IUPAC传统名: 4-(2-oxopyrrolidin-1-yl)-N-{1-[2-(trifluoromethyl)phenyl]ethyl}butanamide
• 别名: 4-(2-oxopyrrolidin-1-yl)-N-{1-[2-(trifluoromethyl)phenyl]ethyl}butanamide

理论计算性质

JChem

• Acid pKa: 13.924209
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.083354
• LogD (pH = 7.4): 2.083354
• Log P: 2.083354
• 摩尔折射率: 84.4176 cm^3
• 极化性: 31.54181 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: 1.57
• LOG S: -3.04
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7