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

• ChemBase编号: 738768
• 分子式: C14H12ClF3N2O
• 平均质量: 316.7060896
• 单一同位素质量: 316.05902535
• SMILES: N1(c2c3c(ncc2)ccc(c3)Cl)CC(C(F)(F)F)OCC1
• Canonical SMILES: Clc1ccc2c(c1)c(ccn2)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C14H12ClF3N2O/c15-9-1-2-11-10(7-9)12(3-4-19-11)20-5-6-21-13(8-20)14(16,17)18/h1-4,7,13H,5-6,8H2
• InChIKey: FCXXBWPJERDHIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-4-[2-(trifluoromethyl)morpholin-4-yl]quinoline
• IUPAC传统名: 6-chloro-4-[2-(trifluoromethyl)morpholin-4-yl]quinoline
• 别名: 6-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): 2.4841006
• LogD (pH = 7.4): 3.4786177
• Log P: 3.6393518
• 摩尔折射率: 73.4075 cm^3
• 极化性: 28.37202 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: 3.26
• LOG S: -4.29
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 2