5-[2-(methylamino)ethyl]-1-{[3-(trifluoromethoxy)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 849440
• 分子式: C15H19F3N2O2
• 平均质量: 316.3187696
• 单一同位素质量: 316.13986252
• SMILES: N1(C(=O)CCC1CCNC)Cc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: CNCCC1CCC(=O)N1Cc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C15H19F3N2O2/c1-19-8-7-12-5-6-14(21)20(12)10-11-3-2-4-13(9-11)22-15(16,17)18/h2-4,9,12,19H,5-8,10H2,1H3
• InChIKey: LZQDFWJPWKJXAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(methylamino)ethyl]-1-{[3-(trifluoromethoxy)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-[2-(methylamino)ethyl]-1-{[3-(trifluoromethoxy)phenyl]methyl}pyrrolidin-2-one
• 别名: 5-[2-(methylamino)ethyl]-1-[3-(trifluoromethoxy)benzyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6739796
• LogD (pH = 7.4): -0.1526425
• Log P: 2.5549748
• 摩尔折射率: 72.0975 cm^3
• 极化性: 28.873049 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -1.89
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5