8-fluoro-2-{[2-(trifluoromethyl)morpholin-4-yl]methyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 612321
• 分子式: C15H14F4N2O2
• 平均质量: 330.2774728
• 单一同位素质量: 330.09914058
• SMILES: c12[nH]c(cc(=O)c1cccc2F)CN1CC(C(F)(F)F)OCC1
• Canonical SMILES: Fc1cccc2c1[nH]c(CN1CCOC(C1)C(F)(F)F)cc2=O
• InChI: InChI=1S/C15H14F4N2O2/c16-11-3-1-2-10-12(22)6-9(20-14(10)11)7-21-4-5-23-13(8-21)15(17,18)19/h1-3,6,13H,4-5,7-8H2,(H,20,22)
• InChIKey: SDXHXWARZPPPOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.9
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 3.87

JChem

• 摩尔折射率: 78.5195 cm^3
• 极化性: 27.751669 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.17115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7092688
• LogD (pH = 7.4): 2.745373
• Log P: 2.752904