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

• ChemBase编号: 687458
• 分子式: C14H12ClF3N2O
• 平均质量: 316.7060896
• 单一同位素质量: 316.05902535
• SMILES: C(C1CN(c2nc3c(cc(cc3)Cl)cc2)CCO1)(F)(F)F
• Canonical SMILES: Clc1ccc2c(c1)ccc(n2)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C14H12ClF3N2O/c15-10-2-3-11-9(7-10)1-4-13(19-11)20-5-6-21-12(8-20)14(16,17)18/h1-4,7,12H,5-6,8H2
• InChIKey: GICGGQCPRKCTHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-[2-(trifluoromethyl)morpholin-4-yl]quinoline
• IUPAC传统名: 6-chloro-2-[2-(trifluoromethyl)morpholin-4-yl]quinoline
• 别名: 6-chloro-2-[2-(trifluoromethyl)morpholin-4-yl]quinoline

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.37
• 极化表面积: 25.36 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1553516
• LogD (pH = 7.4): 4.232725
• Log P: 4.2338095
• 摩尔折射率: 73.721 cm^3
• 极化性: 28.37344 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 2