2-hydroxy-1-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 784334
• 分子式: C18H16N2O3
• 平均质量: 308.33124
• 单一同位素质量: 308.11609238
• SMILES: c12c(noc1CCN(C2)C(=O)CO)c1c2c(ccc1)cccc2
• Canonical SMILES: OCC(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C18H16N2O3/c21-11-17(22)20-9-8-16-15(10-20)18(19-23-16)14-7-3-5-12-4-1-2-6-13(12)14/h1-7,21H,8-11H2
• InChIKey: HNAPUTSJJMCSAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-hydroxy-1-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone
• 别名: 2-[3-(1-naphthyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-2-oxoethanol

理论计算性质

JChem

• Log P: 1.4425749
• 摩尔折射率: 86.528 cm^3
• 极化性: 35.084766 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.631146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4425747
• LogD (pH = 7.4): 1.4425746

Provided by Chembridge

• Log P: 1.57
• LOG S: -2.79
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1