2-cyano-3-(5-isopropyl-2-oxo-2H-cyclohepta[b]furan-3-yl)-but-2-enedinitrile | 1451069-01-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 环七呋喃
• 英文名称: 2-cyano-3-(5-isopropyl-2-oxo-2H-cyclohepta[b]furan-3-yl)-but-2-enedinitrile
• CAS: 1451069-01-4
• 化学式: C₁₇H₁₁N₃O₂
• 分子量: 289.293
• InChiKey: NQDONPFLUDAJBA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.19
• 重原子数：
  22.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  101.58
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  5-isopropyl-2H-cyclohepta[b]furan-2-one 、 四氰基乙烯 以 乙酸乙酯 为溶剂， 反应 2.0h， 以80%的产率得到2-cyano-3-(5-isopropyl-2-oxo-2H-cyclohepta[b]furan-3-yl)-but-2-enedinitrile
  参考文献：
  名称：

  Synthesis and Redox Behavior of Cyanovinyl-Substituted 2H-Cyclohepta[b]furan-2-ones

  摘要：

  Cyanovinyl-substituted 2H-cyclohepta[b]furan-2-ones 3, 4, 5 and 7 were prepared by the Wittig, Knoevenagel and electrophilic substitution reaction, respectively. The intramolecular charge-transfer (ICT) interactions between the 2H-cyclohepta[b]furan-2-one ring and cyanovinyl acceptor moiety were investigated by UV/Vis spectroscopy and theoretical calculations. The redox behavior of these novel compounds was examined by cyclic voltammetry (CV) and differential pulse voltammetry (DPV). Significant color changes in these compounds were observed under electrochemical reduction conditions by visible spectroscopy.

  DOI：

  10.3987/com-12-s(n)10