8-fluoro-2-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 627362
• 分子式: C15H12F4N2O3
• 平均质量: 344.2609928
• 单一同位素质量: 344.07840513
• SMILES: c1([nH]c2c(c(=O)c1)cccc2F)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)c(F)ccc2)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H12F4N2O3/c16-9-3-1-2-8-11(22)6-10(20-13(8)9)14(23)21-4-5-24-12(7-21)15(17,18)19/h1-3,6,12H,4-5,7H2,(H,20,22)
• InChIKey: VELWZEBAZRMZNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-fluoro-2-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-quinolin-4-one
• 别名: 8-fluoro-2-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.283581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1502774
• LogD (pH = 7.4): 1.8212917
• Log P: 2.1570308
• 摩尔折射率: 78.3508 cm^3
• 极化性: 27.601965 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.33
• LOG S: -3.7
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 2