6-fluoro-2-{[(2-hydroxy-2-phenylethyl)amino]methyl}quinolin-4-ol

• ChemBase编号: 346598
• 分子式: C18H17FN2O2
• 平均质量: 312.3381832
• 单一同位素质量: 312.12740601
• SMILES: c12c(nc(cc1O)CNCC(c1ccccc1)O)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCC(c1ccccc1)O
• InChI: InChI=1S/C18H17FN2O2/c19-13-6-7-16-15(8-13)17(22)9-14(21-16)10-20-11-18(23)12-4-2-1-3-5-12/h1-9,18,20,23H,10-11H2,(H,21,22)
• InChIKey: MGZGZPCJEFBYAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-{[(2-hydroxy-2-phenylethyl)amino]methyl}quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-{[(2-hydroxy-2-phenylethyl)amino]methyl}quinolin-4-ol
• 别名: 6-fluoro-2-{[(2-hydroxy-2-phenylethyl)amino]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.01405
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.45845714
• LogD (pH = 7.4): 2.1492543
• Log P: 2.703996
• 摩尔折射率: 85.4775 cm^3
• 极化性: 34.451225 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.13
• LOG S: -3.14
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5