7-fluoro-2-methyl-4-[2-(trifluoromethyl)morpholine-4-carbonyl]quinoline

• ChemBase编号: 690181
• 分子式: C16H14F4N2O2
• 平均质量: 342.2881728
• 单一同位素质量: 342.09914058
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCOC(C1)C(F)(F)F)C
• InChI: InChI=1S/C16H14F4N2O2/c1-9-6-12(11-3-2-10(17)7-13(11)21-9)15(23)22-4-5-24-14(8-22)16(18,19)20/h2-3,6-7,14H,4-5,8H2,1H3
• InChIKey: PRAFBXBOLPPCPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-4-[2-(trifluoromethyl)morpholine-4-carbonyl]quinoline
• IUPAC传统名: 7-fluoro-2-methyl-4-[2-(trifluoromethyl)morpholine-4-carbonyl]quinoline
• 别名: 7-fluoro-2-methyl-4-{[2-(trifluoromethyl)-4-morpholinyl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4982016
• LogD (pH = 7.4): 2.4993136
• Log P: 2.499328
• 摩尔折射率: 77.8538 cm^3
• 极化性: 29.750046 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.18
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2