2-(2-oxo-5-phenylazepan-1-yl)ethyl-2-((1-oxo-1H-isochromen-3-yl)methyl)benzoate | 1209526-54-4

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 异香豆素及其衍生物
• 英文名称: 2-(2-oxo-5-phenylazepan-1-yl)ethyl-2-((1-oxo-1H-isochromen-3-yl)methyl)benzoate
• 英文别名: 2-(2-Oxo-5-phenylazepan-1-yl)ethyl 2-[(1-oxoisochromen-3-yl)methyl]benzoate
• CAS: 1209526-54-4
• 化学式: C₃₁H₂₉NO₅
• 分子量: 495.575
• InChiKey: WCPOFYGHFWKFGI-UHFFFAOYSA-N

物化性质

• 沸点：
  707.7±60.0 °C(Predicted)
• 密度：
  1.239±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  37
• 可旋转键数：
  8
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  72.9
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  7-phenyl-3,5,6,7,8,9-hexahydro-2H-oxazolo[3,2-a]azepin-4-ium tetrafluoroborate salt 、 高邻苯二甲酸酐 在 N,N-二异丙基乙胺 作用下， 以 乙腈 为溶剂， 以43%的产率得到2-(2-oxo-5-phenylazepan-1-yl)ethyl-2-((1-oxo-1H-isochromen-3-yl)methyl)benzoate
  参考文献：
  名称：

  Reaction Discovery Using Microfluidic-Based Multidimensional Screening of Polycyclic Iminium Ethers

  摘要：

  Polycyclic iminium ethers are ambident electrophilic intermediates that react with a range of nucleophiles in a highly condition-dependent manner to afford densely functionalized lactams. In an effort to expand the scope of reactivity and assist in the generation of new chemotypes from these intermediates, several iminium ethers were Subjected to reaction screening using an automated microfluidics reaction platform. Application of tills approach led to the discovery of several interesting reaction pathways involving the iminium ether intermediates that will be described.

  DOI：

  10.1021/jo100087h

文献信息

• Reaction Discovery Using Microfluidic-Based Multidimensional Screening of Polycyclic Iminium Ethers
  作者：Jennifer L. Treece、John R. Goodell、David Vander Velde、John A. Porco、Jeffrey Aubé

  DOI：10.1021/jo100087h

  日期：2010.3.19

  Polycyclic iminium ethers are ambident electrophilic intermediates that react with a range of nucleophiles in a highly condition-dependent manner to afford densely functionalized lactams. In an effort to expand the scope of reactivity and assist in the generation of new chemotypes from these intermediates, several iminium ethers were Subjected to reaction screening using an automated microfluidics reaction platform. Application of tills approach led to the discovery of several interesting reaction pathways involving the iminium ether intermediates that will be described.