7-chloro-4-[2-(trifluoromethyl)morpholin-4-yl]quinoline

• ChemBase编号: 824878
• 分子式: C14H12ClF3N2O
• 平均质量: 316.7060896
• 单一同位素质量: 316.05902535
• SMILES: N1(c2c3c(cc(cc3)Cl)ncc2)CC(C(F)(F)F)OCC1
• Canonical SMILES: Clc1ccc2c(c1)nccc2N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C14H12ClF3N2O/c15-9-1-2-10-11(7-9)19-4-3-12(10)20-5-6-21-13(8-20)14(16,17)18/h1-4,7,13H,5-6,8H2
• InChIKey: FDUBBHUQPLHQII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-[2-(trifluoromethyl)morpholin-4-yl]quinoline
• IUPAC传统名: 7-chloro-4-[2-(trifluoromethyl)morpholin-4-yl]quinoline
• 别名: 7-chloro-4-[2-(trifluoromethyl)morpholin-4-yl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.461113
• LogD (pH = 7.4): 3.455933
• Log P: 3.6393518
• 摩尔折射率: 73.4075 cm^3
• 极化性: 28.376358 Å^3
• 极化表面积: 25.36 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: 2
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.39
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 2