3-(5-methyl-3-benzofuranyl)coumarin | 129354-88-7

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 英文名称: 3-(5-methyl-3-benzofuranyl)coumarin
• 英文别名: 3-(5-Methyl-3-benzofuranyl)-coumarin；3-(5-methyl-1-benzofuran-3-yl)chromen-2-one
• CAS: 129354-88-7
• 化学式: C₁₈H₁₂O₃
• 分子量: 276.291
• InChiKey: FMIFEJUFAAFOOF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  21
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  39.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  6-methyl-4-bromomethylcoumarin 在 N-甲基吗啉 、 三聚氯氰 、 potassium hydroxide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 8.17h， 生成 3-(5-methyl-3-benzofuranyl)coumarin
  参考文献：
  名称：

  Synthesis, anti-microbial and anti-cancer evaluation study of 3-(3-benzofuranyl)-coumarin derivatives

  摘要：

  The series of 3-coumarin-substituted benzofuran derivatives 4a-4j have been synthesized under optimized experimental condition with excellent yields. All the isolated compounds were characterized and screened anti-microbiological and anti-cancer activity. The anti-microbiological results observed were extremely good against S. aureus, C. albicans and A. niger. The comparative docking studies with gyrase type IIA topoisomerase from mycobacterium tuberculosis docked with ligands and 4j have found lowest docked energy.

  DOI：

  10.1007/s00044-015-1449-y

文献信息

• Deshpande, A.R.; Paradkar, M.V., Synthetic Communications, 1990, vol. 20, # 6, p. 809 - 816
  作者：Deshpande, A.R.、Paradkar, M.V.

  DOI：——

  日期：——
• DESHPANDE, A. R.;PARADKAR, M. V., SYNTH. COMMUN., 20,(1990) N, C. 809-816
  作者：DESHPANDE, A. R.、PARADKAR, M. V.

  DOI：——

  日期：——
• Synthesis, anti-microbial and anti-cancer evaluation study of 3-(3-benzofuranyl)-coumarin derivatives
  作者：Bahubali M. Chougala、Samundeeswari L. Shastri、Megharaja Holiyachi、Lokesh A. Shastri、Sunil S. More、K. V. Ramesh

  DOI：10.1007/s00044-015-1449-y

  日期：2015.12

  The series of 3-coumarin-substituted benzofuran derivatives 4a-4j have been synthesized under optimized experimental condition with excellent yields. All the isolated compounds were characterized and screened anti-microbiological and anti-cancer activity. The anti-microbiological results observed were extremely good against S. aureus, C. albicans and A. niger. The comparative docking studies with gyrase type IIA topoisomerase from mycobacterium tuberculosis docked with ligands and 4j have found lowest docked energy.