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

• ChemBase编号: 745369
• 分子式: C15H14F4N2O
• 平均质量: 314.2780728
• 单一同位素质量: 314.10422596
• SMILES: c1(nc2c(c(c1)C)cc(cc2)F)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)cc(n2)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H14F4N2O/c1-9-6-14(20-12-3-2-10(16)7-11(9)12)21-4-5-22-13(8-21)15(17,18)19/h2-3,6-7,13H,4-5,8H2,1H3
• InChIKey: VFFONQSVHQUJJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-methyl-2-[2-(trifluoromethyl)morpholin-4-yl]quinoline
• IUPAC传统名: 6-fluoro-4-methyl-2-[2-(trifluoromethyl)morpholin-4-yl]quinoline
• 别名: 6-fluoro-4-methyl-2-[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): 3.897347
• LogD (pH = 7.4): 4.2778873
• Log P: 4.285888
• 摩尔折射率: 74.1738 cm^3
• 极化性: 27.96079 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: 2.07
• LOG S: -3.26
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 2