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

• ChemBase编号: 532802
• 分子式: C19H17FN2O2
• 平均质量: 324.3488832
• 单一同位素质量: 324.12740601
• SMILES: c12c(noc1CCN(C2)Cc1c(O)cccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)Cc1ccccc1O
• InChI: InChI=1S/C19H17FN2O2/c20-15-6-3-5-13(10-15)19-16-12-22(9-8-18(16)24-21-19)11-14-4-1-2-7-17(14)23/h1-7,10,23H,8-9,11-12H2
• InChIKey: PIPKFBMCJZHRCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.058631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.82640713
• LogD (pH = 7.4): 2.5497801
• Log P: 3.0027883
• 摩尔折射率: 90.9143 cm^3
• 极化性: 35.18849 Å^3
• 极化表面积: 49.5 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: 1
• Log P: 2.25
• LOG S: -1.9
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3