4-methyl-6-{[2-(trifluoromethyl)morpholin-4-yl]sulfonyl}quinolin-2-ol

• ChemBase编号: 523006
• 分子式: C15H15F3N2O4S
• 平均质量: 376.3508096
• 单一同位素质量: 376.07046263
• SMILES: S(=O)(=O)(N1CC(C(F)(F)F)OCC1)c1cc2c(nc(cc2C)O)cc1
• Canonical SMILES: Oc1cc(C)c2c(n1)ccc(c2)S(=O)(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H15F3N2O4S/c1-9-6-14(21)19-12-3-2-10(7-11(9)12)25(22,23)20-4-5-24-13(8-20)15(16,17)18/h2-3,6-7,13H,4-5,8H2,1H3,(H,19,21)
• InChIKey: SCVZHGRJBYMMJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{[2-(trifluoromethyl)morpholin-4-yl]sulfonyl}quinolin-2-ol
• IUPAC传统名: 4-methyl-6-[2-(trifluoromethyl)morpholin-4-ylsulfonyl]quinolin-2-ol
• 别名: 4-methyl-6-{[2-(trifluoromethyl)morpholin-4-yl]sulfonyl}quinolin-2-ol

理论计算性质

JChem

• Acid pKa: 11.201934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.784755
• LogD (pH = 7.4): 2.7848897
• Log P: 2.7849598
• 摩尔折射率: 83.461 cm^3
• 极化性: 33.140034 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.37
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 2