1-[2-oxo-2-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 342626
• 分子式: C18H21F3N2O3
• 平均质量: 370.3661496
• 单一同位素质量: 370.1504272
• SMILES: N1(C(=O)CCC1)CC(=O)N1CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1cccc(c1)C(F)(F)F)CN1CCCC1=O
• InChI: InChI=1S/C18H21F3N2O3/c19-18(20,21)14-4-1-3-13(9-14)10-15-11-23(7-8-26-15)17(25)12-22-6-2-5-16(22)24/h1,3-4,9,15H,2,5-8,10-12H2
• InChIKey: ASKFPHFHPYWTPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-oxo-2-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-oxo-2-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)ethyl]pyrrolidin-2-one
• 别名: 1-(2-oxo-2-{2-[3-(trifluoromethyl)benzyl]-4-morpholinyl}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.430147
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.494709
• LogD (pH = 7.4): 1.494709
• Log P: 1.494709
• 摩尔折射率: 88.9408 cm^3
• 极化性: 33.419834 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.51
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4