3,5-dinitro-4-octadecoxybenzonitrile | 383884-10-4

• 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: 3,5-dinitro-4-octadecoxybenzonitrile
• 英文别名: 3,5-Dinitro-4-octadecoxybenzonitrile
• CAS: 383884-10-4
• 化学式: C₂₅H₃₉N₃O₅
• 分子量: 461.602
• InChiKey: ACLGITRJMDFTMR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.1
• 重原子数：
  33
• 可旋转键数：
  18
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.72
• 拓扑面积：
  125
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  3,5-dinitro-4-octadecoxybenzonitrile 在 palladium on activated charcoal 氢气 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 反应 84.25h， 生成
  参考文献：
  名称：

  Molecules with Shape Memory Based on Restricted Rotation

  摘要：

  [GRAPHICS]Dilmide 1 and octaimide 2 both adopt two stable conformations at room temperature as a result of restricted rotation about two C-aryl-N-imide single bonds, a compact "folded" and an open "unfolded" structure. Predictable ratios of folded and unfolded rotamers can be achieved by heating in solvents of appropriate polarity as measured by the Reichardt's parameter (E-T30). On cooling to room temperature, the resulting conformational changes are "locked in" as restricted rotation is reestablished.

  DOI：

  10.1021/ol0167098
• 作为产物：
  描述：

  硬脂基溴 在 硝酸 、 potassium carbonate 作用下， 以 丙酮 为溶剂， 反应 60.0h， 生成 3,5-dinitro-4-octadecoxybenzonitrile
  参考文献：
  名称：

  Molecules with Shape Memory Based on Restricted Rotation

  摘要：

  [GRAPHICS]Dilmide 1 and octaimide 2 both adopt two stable conformations at room temperature as a result of restricted rotation about two C-aryl-N-imide single bonds, a compact "folded" and an open "unfolded" structure. Predictable ratios of folded and unfolded rotamers can be achieved by heating in solvents of appropriate polarity as measured by the Reichardt's parameter (E-T30). On cooling to room temperature, the resulting conformational changes are "locked in" as restricted rotation is reestablished.

  DOI：

  10.1021/ol0167098

文献信息

• Molecules with Shape Memory Based on Restricted Rotation
  作者：Dong-Sook Choi、Yong S. Chong、Daniel Whitehead、Ken D. Shimizu

  DOI：10.1021/ol0167098

  日期：2001.11.1

  [GRAPHICS]Dilmide 1 and octaimide 2 both adopt two stable conformations at room temperature as a result of restricted rotation about two C-aryl-N-imide single bonds, a compact "folded" and an open "unfolded" structure. Predictable ratios of folded and unfolded rotamers can be achieved by heating in solvents of appropriate polarity as measured by the Reichardt's parameter (E-T30). On cooling to room temperature, the resulting conformational changes are "locked in" as restricted rotation is reestablished.