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

• ChemBase编号: 429436
• 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)c1c(F)cccc1
• Canonical SMILES: Oc1ccccc1CN1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C19H17FN2O2/c20-16-7-3-2-6-14(16)19-15-12-22(10-9-18(15)24-21-19)11-13-5-1-4-8-17(13)23/h1-8,23H,9-12H2
• InChIKey: ZDFKWIXYSZLLLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.925473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.081193
• LogD (pH = 7.4): 2.8099577
• Log P: 3.1464503
• 摩尔折射率: 90.9143 cm^3
• 极化性: 35.19437 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: 2.73
• LOG S: -2.31
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3