3-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-ol

• ChemBase编号: 681317
• 分子式: C15H17FN2O2
• 平均质量: 276.3060832
• 单一同位素质量: 276.12740601
• SMILES: c12c(noc1CCN(C2)CCCO)c1cc(F)ccc1
• Canonical SMILES: OCCCN1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C15H17FN2O2/c16-12-4-1-3-11(9-12)15-13-10-18(6-2-8-19)7-5-14(13)20-17-15/h1,3-4,9,19H,2,5-8,10H2
• InChIKey: PRSBIMYYXYRVIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.933355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.88771397
• LogD (pH = 7.4): 0.8735714
• Log P: 1.5560114
• 摩尔折射率: 75.4785 cm^3
• 极化性: 29.301535 Å^3
• 极化表面积: 49.5 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: 1
• Log P: 0.69
• LOG S: -0.8
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4