2-phenyl-4-[2-(trifluoromethyl)morpholin-4-yl]quinoline

• ChemBase编号: 395947
• 分子式: C20H17F3N2O
• 平均质量: 358.3569896
• 单一同位素质量: 358.12929783
• SMILES: c1(N2CC(C(F)(F)F)OCC2)cc(nc2c1cccc2)c1ccccc1
• Canonical SMILES: FC(C1OCCN(C1)c1cc(nc2c1cccc2)c1ccccc1)(F)F
• InChI: InChI=1S/C20H17F3N2O/c21-20(22,23)19-13-25(10-11-26-19)18-12-17(14-6-2-1-3-7-14)24-16-9-5-4-8-15(16)18/h1-9,12,19H,10-11,13H2
• InChIKey: ONMWFAVBLFJSQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-4-[2-(trifluoromethyl)morpholin-4-yl]quinoline
• IUPAC传统名: 2-phenyl-4-[2-(trifluoromethyl)morpholin-4-yl]quinoline
• 别名: 2-phenyl-4-[2-(trifluoromethyl)morpholin-4-yl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.527948
• LogD (pH = 7.4): 4.790465
• Log P: 5.0683827
• 摩尔折射率: 93.3669 cm^3
• 极化性: 37.253586 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.43
• LOG S: -5.6
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3