6-fluoro-3-[2-(trifluoromethyl)morpholine-4-carbonyl]quinolin-4-ol

• ChemBase编号: 716412
• 分子式: C15H12F4N2O3
• 平均质量: 344.2609928
• 单一同位素质量: 344.07840513
• SMILES: c1(C(=O)N2CC(C(F)(F)F)OCC2)c(c2c(nc1)ccc(c2)F)O
• Canonical SMILES: Fc1ccc2c(c1)c(O)c(cn2)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H12F4N2O3/c16-8-1-2-11-9(5-8)13(22)10(6-20-11)14(23)21-3-4-24-12(7-21)15(17,18)19/h1-2,5-6,12H,3-4,7H2,(H,20,22)
• InChIKey: RQYDJMOXIFQJGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-3-[2-(trifluoromethyl)morpholine-4-carbonyl]quinolin-4-ol
• IUPAC传统名: 6-fluoro-3-[2-(trifluoromethyl)morpholine-4-carbonyl]quinolin-4-ol
• 别名: 6-fluoro-3-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 8.8555975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7141914
• LogD (pH = 7.4): 2.6997604
• Log P: 2.7143924
• 摩尔折射率: 75.2432 cm^3
• 极化性: 28.7106 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.05
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2