N-benzyl-2-(2-methyl-5-oxopyrrolidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase编号: 635939
• 分子式: C16H19F3N2O2
• 平均质量: 328.3294696
• 单一同位素质量: 328.13986252
• SMILES: N1(CC(=O)N(CC(F)(F)F)Cc2ccccc2)C(=O)CCC1C
• Canonical SMILES: O=C(N(CC(F)(F)F)Cc1ccccc1)CN1C(C)CCC1=O
• InChI: InChI=1S/C16H19F3N2O2/c1-12-7-8-14(22)21(12)10-15(23)20(11-16(17,18)19)9-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3
• InChIKey: OZASNYFURAFZJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-(2-methyl-5-oxopyrrolidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC传统名: N-benzyl-2-(2-methyl-5-oxopyrrolidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
• 别名: N-benzyl-2-(2-methyl-5-oxopyrrolidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.329712
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.858604
• LogD (pH = 7.4): 1.858604
• Log P: 1.858604
• 摩尔折射率: 79.3363 cm^3
• 极化性: 29.743301 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 2.65
• LOG S: -3.86
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6