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

• ChemBase编号: 831550
• 分子式: C23H20N2O2
• 平均质量: 356.4171
• 单一同位素质量: 356.15247789
• SMILES: c12c(noc1CCN(C2)Cc1cc(O)ccc1)c1c2c(ccc1)cccc2
• Canonical SMILES: Oc1cccc(c1)CN1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C23H20N2O2/c26-18-8-3-5-16(13-18)14-25-12-11-22-21(15-25)23(24-27-22)20-10-4-7-17-6-1-2-9-19(17)20/h1-10,13,26H,11-12,14-15H2
• InChIKey: ANEHNAZSSAMNRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.427071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3029077
• LogD (pH = 7.4): 3.9938025
• Log P: 4.2921205
• 摩尔折射率: 107.1481 cm^3
• 极化性: 43.154514 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: 3.46
• LOG S: -3.17
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3