N-(5-oxo-1-phenylpyrrolidin-3-yl)-2-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 745262
• 分子式: C19H17F3N2O2
• 平均质量: 362.3456896
• 单一同位素质量: 362.12421245
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1cc(C(F)(F)F)ccc1)c1ccccc1
• Canonical SMILES: O=C(Cc1cccc(c1)C(F)(F)F)NC1CC(=O)N(C1)c1ccccc1
• InChI: InChI=1S/C19H17F3N2O2/c20-19(21,22)14-6-4-5-13(9-14)10-17(25)23-15-11-18(26)24(12-15)16-7-2-1-3-8-16/h1-9,15H,10-12H2,(H,23,25)
• InChIKey: LZZDTIOQHCPOGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-oxo-1-phenylpyrrolidin-3-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: N-(5-oxo-1-phenylpyrrolidin-3-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
• 别名: N-(5-oxo-1-phenyl-3-pyrrolidinyl)-2-[3-(trifluoromethyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.804417
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.807182
• LogD (pH = 7.4): 2.807182
• Log P: 2.807182
• 摩尔折射率: 89.9366 cm^3
• 极化性: 33.708637 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.66
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5