2-methyl-3-ethoxy-5,5-diphenyl-2H-pyrrole

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-methyl-3-ethoxy-5,5-diphenyl-2H-pyrrole
• 英文别名: 4-Ethoxy-5-methyl-2,2-diphenylpyrrole
• 化学式: C₁₉H₁₉NO
• 分子量: 277.366
• InChiKey: UYZWLQFZQPXVKU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  21.6
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  乙氧基乙炔 、 alkaline earth salt of/the/ methylsulfuric acid 以 正己烷 为溶剂， 反应 5.0h， 以73%的产率得到2-methyl-3-ethoxy-5,5-diphenyl-2H-pyrrole
  参考文献：
  名称：

  Irradiation of Imine−Group VI Carbene Complexes in the Presence of Alkynes:  A Theoretical and Experimental Study

  摘要：

  The photoreaction between imine-substituted Fischer carbene complexes and alkynes is studied at both experimental and theoretical levels. 2H-Pyrrole derivatives are easily obtained as main products in moderate to good yields, with complete control of the regiochemistry. High-level theoretical calculations are carried out in order to explore and fully understand the reaction pathway. On the basis of the theoretical results, a mechanism that accounts for the experimental findings is proposed.

  DOI：

  10.1021/jo0343073