2-[2-(trifluoromethyl)morpholine-4-carbonyl]quinoline

• ChemBase编号: 654392
• 分子式: C15H13F3N2O2
• 平均质量: 310.2711296
• 单一同位素质量: 310.09291233
• SMILES: N1(C(=O)c2nc3c(cc2)cccc3)CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H13F3N2O2/c16-15(17,18)13-9-20(7-8-22-13)14(21)12-6-5-10-3-1-2-4-11(10)19-12/h1-6,13H,7-9H2
• InChIKey: ZCQBQTIQLFOHHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(trifluoromethyl)morpholine-4-carbonyl]quinoline
• IUPAC传统名: 2-[2-(trifluoromethyl)morpholine-4-carbonyl]quinoline
• 别名: 2-{[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): 2.611102
• LogD (pH = 7.4): 2.611106
• Log P: 2.6111062
• 摩尔折射率: 72.6739 cm^3
• 极化性: 28.20082 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: 1.28
• LOG S: -2.56
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2