[4-[2-[5-[2-(1-benzoyloxy-2,2,6,6-tetramethyl-3H-pyridin-4-yl)ethynyl]furan-2-yl]ethynyl]-2,2,6,6-tetramethyl-3H-pyridin-1-yl] benzoate | 198335-13-6

• 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: [4-[2-[5-[2-(1-benzoyloxy-2,2,6,6-tetramethyl-3H-pyridin-4-yl)ethynyl]furan-2-yl]ethynyl]-2,2,6,6-tetramethyl-3H-pyridin-1-yl] benzoate
• CAS: 198335-13-6
• 化学式: C₄₀H₄₂N₂O₅
• 分子量: 630.784
• InChiKey: AKICGEYQQMQKIS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.91
• 重原子数：
  47.0
• 可旋转键数：
  4.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  72.22
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  [4-[2-[5-[2-(1-benzoyloxy-2,2,6,6-tetramethyl-3H-pyridin-4-yl)ethynyl]furan-2-yl]ethynyl]-2,2,6,6-tetramethyl-3H-pyridin-1-yl] benzoate 在 sodium hydroxide 、 oxonium 作用下， 以 甲醇 为溶剂， 反应 11.0h， 以72%的产率得到1-hydroxy-4-[2-[5-[2-(1-hydroxy-2,2,6,6-tetramethyl-3H-pyridin-4-yl)ethynyl]furan-2-yl]ethynyl]-2,2,6,6-tetramethyl-3H-pyridine
  参考文献：
  名称：

  Synthesis of terminal-biradical compounds consisting of two N-oxyl groups connected with conjugated π-systems

  摘要：

  Terminal-biradical compounds 1 having two N-oxyl groups connected with conjugated pi-systems were synthesized by (1) addition of magnesium acetylide to 4-oxo-TEMPO, followed by dehydration, or (2) cross-coupling between acetylene and vinyl triflate derived from 4-oxo-TEMPO. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4039(97)01732-2
• 作为产物：
  描述：

  1-羟基-2,2,6,6-四甲基哌啶-4-酮 在 吡啶 、 bis-triphenylphosphine-palladium(II) chloride 、 三乙胺 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 16.5h， 生成 [4-[2-[5-[2-(1-benzoyloxy-2,2,6,6-tetramethyl-3H-pyridin-4-yl)ethynyl]furan-2-yl]ethynyl]-2,2,6,6-tetramethyl-3H-pyridin-1-yl] benzoate
  参考文献：
  名称：

  Synthesis of terminal-biradical compounds consisting of two N-oxyl groups connected with conjugated π-systems

  摘要：

  Terminal-biradical compounds 1 having two N-oxyl groups connected with conjugated pi-systems were synthesized by (1) addition of magnesium acetylide to 4-oxo-TEMPO, followed by dehydration, or (2) cross-coupling between acetylene and vinyl triflate derived from 4-oxo-TEMPO. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4039(97)01732-2