8-fluoro-2-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}quinoline

• ChemBase编号: 472455
• 分子式: C22H17F2N3O
• 平均质量: 377.3866864
• 单一同位素质量: 377.13396862
• SMILES: c12c(noc1CCN(C2)Cc1nc2c(F)cccc2cc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CC2)Cc1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C22H17F2N3O/c23-18-6-2-1-5-16(18)22-17-13-27(11-10-20(17)28-26-22)12-15-9-8-14-4-3-7-19(24)21(14)25-15/h1-9H,10-13H2
• InChIKey: BLXMDOKWTXRVEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}quinoline
• IUPAC传统名: 8-fluoro-2-{[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}quinoline
• 别名: 8-fluoro-2-{[3-(2-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.490064
• LogD (pH = 7.4): 4.2641306
• Log P: 4.292455
• 摩尔折射率: 102.5489 cm^3
• 极化性: 40.859203 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.14
• LOG S: -4.25
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3