2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-ethyl-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase编号: 820627
• 分子式: C17H21F3N2O2
• 平均质量: 342.3560496
• 单一同位素质量: 342.15551258
• SMILES: N1(C(=O)CC(C1)Cc1ccccc1)CC(=O)N(CC(F)(F)F)CC
• Canonical SMILES: CCN(C(=O)CN1CC(CC1=O)Cc1ccccc1)CC(F)(F)F
• InChI: InChI=1S/C17H21F3N2O2/c1-2-21(12-17(18,19)20)16(24)11-22-10-14(9-15(22)23)8-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3
• InChIKey: FBKZYBFOLKEKTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-ethyl-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC传统名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-ethyl-N-(2,2,2-trifluoroethyl)acetamide
• 别名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-ethyl-N-(2,2,2-trifluoroethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.390806
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0177093
• LogD (pH = 7.4): 2.0177093
• Log P: 2.0177093
• 摩尔折射率: 84.2211 cm^3
• 极化性: 31.560411 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 2.69
• LOG S: -3.99
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7