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

• ChemBase编号: 401145
• 分子式: C20H18N2O3
• 平均质量: 334.36852
• 单一同位素质量: 334.13174245
• SMILES: c12c(noc1CCN(C2)C(=O)CO)c1ccc(cc1)c1ccccc1
• Canonical SMILES: OCC(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C20H18N2O3/c23-13-19(24)22-11-10-18-17(12-22)20(21-25-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,23H,10-13H2
• InChIKey: WQHNTONODQZWMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.631146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1003232
• LogD (pH = 7.4): 2.1003232
• Log P: 2.1003234
• 摩尔折射率: 95.214 cm^3
• 极化性: 38.534603 Å^3
• 极化表面积: 66.57 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: 1.99
• LOG S: -3.34
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3