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

• ChemBase编号: 855640
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: c12c(nc(cc1O)CNC(CCCC(O)(C)C)C)ccc(c2)F
• Canonical SMILES: CC(NCc1cc(O)c2c(n1)ccc(c2)F)CCCC(O)(C)C
• InChI: InChI=1S/C18H25FN2O2/c1-12(5-4-8-18(2,3)23)20-11-14-10-17(22)15-9-13(19)6-7-16(15)21-14/h6-7,9-10,12,20,23H,4-5,8,11H2,1-3H3,(H,21,22)
• InChIKey: JHOXVXMCPOJHLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-{[(6-hydroxy-6-methylheptan-2-yl)amino]methyl}quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-{[(6-hydroxy-6-methylheptan-2-yl)amino]methyl}quinolin-4-ol
• 别名: 6-fluoro-2-{[(5-hydroxy-1,5-dimethylhexyl)amino]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.967446
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.21889473
• LogD (pH = 7.4): 1.875228
• Log P: 2.874607
• 摩尔折射率: 88.7815 cm^3
• 极化性: 35.909718 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.99
• LOG S: -3.08
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7