5-(morpholin-4-ylmethyl)-8-{[3-(trifluoromethyl)pyridin-2-yl]oxy}quinoline

• ChemBase编号: 561110
• 分子式: C20H18F3N3O2
• 平均质量: 389.3710296
• 单一同位素质量: 389.13511149
• SMILES: c1(c(Oc2c3c(c(CN4CCOCC4)cc2)cccn3)nccc1)C(F)(F)F
• Canonical SMILES: FC(c1cccnc1Oc1ccc(c2c1nccc2)CN1CCOCC1)(F)F
• InChI: InChI=1S/C20H18F3N3O2/c21-20(22,23)16-4-2-8-25-19(16)28-17-6-5-14(13-26-9-11-27-12-10-26)15-3-1-7-24-18(15)17/h1-8H,9-13H2
• InChIKey: ZPGQTGKHBLYVTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-8-{[3-(trifluoromethyl)pyridin-2-yl]oxy}quinoline
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-8-{[3-(trifluoromethyl)pyridin-2-yl]oxy}quinoline
• 别名: 5-(morpholin-4-ylmethyl)-8-{[3-(trifluoromethyl)pyridin-2-yl]oxy}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2245777
• LogD (pH = 7.4): 3.4966455
• Log P: 3.6087174
• 摩尔折射率: 97.9676 cm^3
• 极化性: 38.040413 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.16
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4