2-(4-formylphenoxy)-N-(pyridin-2-yl)acetamide

• ChemBase编号: 312384
• 分子式: C14H12N2O3
• 平均质量: 256.25668
• 单一同位素质量: 256.08479225
• SMILES: N(C(=O)COc1ccc(C=O)cc1)c1ncccc1
• Canonical SMILES: O=Cc1ccc(cc1)OCC(=O)Nc1ccccn1
• InChI: InChI=1S/C14H12N2O3/c17-9-11-4-6-12(7-5-11)19-10-14(18)16-13-3-1-2-8-15-13/h1-9H,10H2,(H,15,16,18)
• InChIKey: MBUHKGWMCRLFTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-formylphenoxy)-N-(pyridin-2-yl)acetamide
• IUPAC传统名: 2-(4-formylphenoxy)-N-(pyridin-2-yl)acetamide
• 别名: 2-(4-formylphenoxy)-N-2-pyridinylacetamide

登记号

• CAS号: 329211-31-6
• MDL号: MFCD00736231

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8041321
• LogD (pH = 7.4): 1.8169527
• Log P: 1.8171473
• 摩尔折射率: 71.6237 cm^3
• 极化性: 26.487738 Å^3
• 极化表面积: 68.29 Å^2