8-fluoro-2-({[(3-methyloxetan-3-yl)methyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 472857
• 分子式: C15H17FN2O2
• 平均质量: 276.3060832
• 单一同位素质量: 276.12740601
• SMILES: c12c(c(cc(n1)CNCC1(COC1)C)O)cccc2F
• Canonical SMILES: Fc1cccc2c1nc(CNCC1(C)COC1)cc2O
• InChI: InChI=1S/C15H17FN2O2/c1-15(8-20-9-15)7-17-6-10-5-13(19)11-3-2-4-12(16)14(11)18-10/h2-5,17H,6-9H2,1H3,(H,18,19)
• InChIKey: GOGXPIDBWPMDMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-({[(3-methyloxetan-3-yl)methyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 8-fluoro-2-({[(3-methyloxetan-3-yl)methyl]amino}methyl)quinolin-4-ol
• 别名: 8-fluoro-2-({[(3-methyloxetan-3-yl)methyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.977272
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7563373
• LogD (pH = 7.4): 0.9715628
• Log P: 1.724338
• 摩尔折射率: 73.084 cm^3
• 极化性: 29.735647 Å^3
• 极化表面积: 54.38 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: 2
• Log P: 1.96
• LOG S: -1.88
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 4