5,7-dimethyl-2-[2-(trifluoromethyl)morpholine-4-carbonyl]quinolin-8-ol

• ChemBase编号: 852986
• 分子式: C17H17F3N2O3
• 平均质量: 354.3236896
• 单一同位素质量: 354.11912707
• SMILES: n1c2c(c(cc(c2O)C)C)ccc1C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(c1ccc2c(n1)c(O)c(cc2C)C)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N2O3/c1-9-7-10(2)15(23)14-11(9)3-4-12(21-14)16(24)22-5-6-25-13(8-22)17(18,19)20/h3-4,7,13,23H,5-6,8H2,1-2H3
• InChIKey: NKLXZURDHXZWAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-2-[2-(trifluoromethyl)morpholine-4-carbonyl]quinolin-8-ol
• IUPAC传统名: 5,7-dimethyl-2-[2-(trifluoromethyl)morpholine-4-carbonyl]quinolin-8-ol
• 别名: 5,7-dimethyl-2-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}quinolin-8-ol

理论计算性质

JChem

• Acid pKa: 9.623526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3342843
• LogD (pH = 7.4): 3.3318124
• Log P: 3.3343835
• 摩尔折射率: 84.7372 cm^3
• 极化性: 32.37051 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.89
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2