methyl 3-(4-hydroxyphenyl)-2-(2-oxo-2H-chromene-3-carboxamido)propanoate | 56159-57-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: methyl 3-(4-hydroxyphenyl)-2-(2-oxo-2H-chromene-3-carboxamido)propanoate
• 英文别名: Methyl 3-(4-hydroxyphenyl)-2-[(2-oxochromene-3-carbonyl)amino]propanoate
• CAS: 56159-57-0
• 化学式: C₂₀H₁₇NO₆
• 分子量: 367.358
• InChiKey: IHXYYTYWXKKMFY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  27
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  102
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  香豆素-3-羧酸 在 N,N'-羰基二咪唑 作用下， 以 二氯甲烷 为溶剂， 反应 0.5h， 生成 methyl 3-(4-hydroxyphenyl)-2-(2-oxo-2H-chromene-3-carboxamido)propanoate
  参考文献：
  名称：

  Synthesis of Novel Coumarin Derivatives and in vitro Biological Evaluation as Potential PTP 1B Inhibitors

  摘要：

  The aim of protein tyrosine phosphatase 1B (PTP 1B) inhibitors is to develop effective drug for diabetes and obesity. Coumarin becomes as a good skeleton, and is often applied in drug design and synthesis. In this paper, we have synthesized a series of novel coumarin derivatives to be as potential PTP 1B inhibitors. The inhibition rate of compound 9 was more than 80%, and the IC50 value was 49.2 mu M, which would be considered for further study.

  DOI：

  10.3987/com-13-12730