2-(7-hydroxy-2-oxo-2H-chromen-4-yl)acetamide

• ChemBase编号: 312085
• 分子式: C11H9NO4
• 平均质量: 219.19346
• 单一同位素质量: 219.05315777
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)O)CC(=O)N
• Canonical SMILES: NC(=O)Cc1cc(=O)oc2c1ccc(c2)O
• InChI: InChI=1S/C11H9NO4/c12-10(14)3-6-4-11(15)16-9-5-7(13)1-2-8(6)9/h1-2,4-5,13H,3H2,(H2,12,14)
• InChIKey: YXBOCMCJTKIUAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-hydroxy-2-oxo-2H-chromen-4-yl)acetamide
• IUPAC传统名: 2-(7-hydroxy-2-oxochromen-4-yl)acetamide
• 别名: 2-(7-hydroxy-2-oxo-2H-chromen-4-yl)acetamide

登记号

• CAS号: 101999-45-5
• MDL号: MFCD06001840

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.09421532
• LogD (pH = 7.4): -0.059143916
• Log P: 0.09657318
• 摩尔折射率: 55.9001 cm^3
• 极化性: 21.24917 Å^3
• 极化表面积: 89.62 Å^2