5,8-dimethoxy-4-methyl-2-[2-(trifluoromethyl)morpholin-4-yl]quinoline

• ChemBase编号: 534465
• 分子式: C17H19F3N2O3
• 平均质量: 356.3395696
• 单一同位素质量: 356.13477714
• SMILES: n1c2c(c(cc1N1CC(C(F)(F)F)OCC1)C)c(ccc2OC)OC
• Canonical SMILES: COc1ccc(c2c1nc(cc2C)N1CCOC(C1)C(F)(F)F)OC
• InChI: InChI=1S/C17H19F3N2O3/c1-10-8-14(22-6-7-25-13(9-22)17(18,19)20)21-16-12(24-3)5-4-11(23-2)15(10)16/h4-5,8,13H,6-7,9H2,1-3H3
• InChIKey: DSMCQEDVLATIJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,8-dimethoxy-4-methyl-2-[2-(trifluoromethyl)morpholin-4-yl]quinoline
• IUPAC传统名: 5,8-dimethoxy-4-methyl-2-[2-(trifluoromethyl)morpholin-4-yl]quinoline
• 别名: 5,8-dimethoxy-4-methyl-2-[2-(trifluoromethyl)morpholin-4-yl]quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5931957
• LogD (pH = 7.4): 3.8239036
• Log P: 3.8278437
• 摩尔折射率: 86.8838 cm^3
• 极化性: 33.29022 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.67
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 4