8-fluoro-3-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 667130
• 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(=O)c2c([nH]c1)c(F)ccc2
• Canonical SMILES: O=C(c1c[nH]c2c(c1=O)cccc2F)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H12F4N2O3/c16-10-3-1-2-8-12(10)20-6-9(13(8)22)14(23)21-4-5-24-11(7-21)15(17,18)19/h1-3,6,11H,4-5,7H2,(H,20,22)
• InChIKey: RWKVPCOXPNNTOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-3-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-fluoro-3-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-quinolin-4-one
• 别名: 8-fluoro-3-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.049282
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.105135
• LogD (pH = 7.4): 1.6517472
• Log P: 2.1166472
• 摩尔折射率: 77.1198 cm^3
• 极化性: 27.60186 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