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

• ChemBase编号: 531926
• 分子式: C15H15F3N2O
• 平均质量: 296.2876096
• 单一同位素质量: 296.11364777
• SMILES: c1(nc2c(c(c1)C)cccc2)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: Cc1cc(nc2c1cccc2)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H15F3N2O/c1-10-8-14(19-12-5-3-2-4-11(10)12)20-6-7-21-13(9-20)15(16,17)18/h2-5,8,13H,6-7,9H2,1H3
• InChIKey: VLBZRPFKWZGXSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.06

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1117823
• LogD (pH = 7.4): 4.0853114
• Log P: 4.143186
• 摩尔折射率: 73.9574 cm^3
• 极化性: 28.174225 Å^3
• 极化表面积: 25.36 Å^2