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

• ChemBase编号: 671715
• 分子式: C15H15F3N2O
• 平均质量: 296.2876096
• 单一同位素质量: 296.11364777
• SMILES: N1(c2c3c(nc(c2)C)cccc3)CC(C(F)(F)F)OCC1
• Canonical SMILES: Cc1cc(N2CCOC(C2)C(F)(F)F)c2c(n1)cccc2
• InChI: InChI=1S/C15H15F3N2O/c1-10-8-13(11-4-2-3-5-12(11)19-10)20-6-7-21-14(9-20)15(16,17)18/h2-5,8,14H,6-7,9H2,1H3
• InChIKey: PQYUQTYBHKHKAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[2-(trifluoromethyl)morpholin-4-yl]quinoline
• IUPAC传统名: 2-methyl-4-[2-(trifluoromethyl)morpholin-4-yl]quinoline
• 别名: 2-methyl-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): 1.3775234
• LogD (pH = 7.4): 1.9895915
• Log P: 3.1666772
• 摩尔折射率: 73.1942 cm^3
• 极化性: 28.173557 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.98
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 2