6-fluoro-2-{[methyl({[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}quinolin-4-ol

• ChemBase编号: 361864
• 分子式: C20H17FN4O2
• 平均质量: 364.3729832
• 单一同位素质量: 364.13355402
• SMILES: n1c(cc(o1)CN(Cc1nc2c(c(c1)O)cc(cc2)F)C)c1ncccc1
• Canonical SMILES: CN(Cc1cc(O)c2c(n1)ccc(c2)F)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C20H17FN4O2/c1-25(12-15-10-19(24-27-15)18-4-2-3-7-22-18)11-14-9-20(26)16-8-13(21)5-6-17(16)23-14/h2-10H,11-12H2,1H3,(H,23,26)
• InChIKey: OSEYJRZLFGZXHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-{[methyl({[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-{[methyl({[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}quinolin-4-ol
• 别名: 6-fluoro-2-({methyl[(3-pyridin-2-ylisoxazol-5-yl)methyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.942621
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.36359
• LogD (pH = 7.4): 3.1689034
• Log P: 3.203179
• 摩尔折射率: 98.3645 cm^3
• 极化性: 39.8809 Å^3
• 极化表面积: 75.28 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: 6
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.79
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5