| 827325-25-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 827325-25-7
• 化学式: C₇₄H₁₀₇N₅O₂₈
• 分子量: 1514.68
• InChiKey: NSIYGMIHLBJEJY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.91
• 重原子数：
  107.0
• 可旋转键数：
  62.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  363.94
• 氢给体数：
  5.0
• 氢受体数：
  29.0

反应信息

• 作为反应物：
  描述：

  甲氧基苯甲酰氯 、 以 二氯甲烷 为溶剂， 以78%的产率得到
  参考文献：
  名称：

  Helical Aromatic Oligoamides:  Reliable, Readily Predictable Folding from the Combination of Rigidified Structural Motifs

  摘要：

  Factors responsible for the folding of aromatic oligoamides with backbones rigidified by local three-center H-bonds were investigated. The stability of the three-center H-bonds was quantified by the half-lives of amide proton-deuterium exchange reactions, which show that the three-center H-bonds were largely intact at room temperature in the oligomer examined. This result is consistent with our current and previous 2D NMR studies. The overall helical conformation of nonamer 1 was found by variable-temperature NOESY studies to be dynamic. As temperature rose, the end-to-end NOES rapidly disappeared, while the amide side chain NOES were still readily detectable, corresponding to the "breath" and stretching of the helix by slightly twisting the local H-bonded rings. Based on the simple repetition of the same structural motif and local conformational preference, undecamer 2 was found to fold into well-defined helical conformation. The predictability of the folding of these backbone-rigidified aromatic oligoamides was demonstrated by a simple modeling method using structural parameters from oligomers with known crystal structures. The reliability and generality of the modeling methods were shown by the excellent agreement between the modeled structures corresponding to 1 and 2 and data from NOESY studies.

  DOI：

  10.1021/ja046858w
• 作为产物：
  描述：

  5-[[5-[[5-[[2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-nitrobenzoyl]amino]-2,4-dimethoxybenzoyl]amino]-2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]amino]-2,4-dimethoxy-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-methylphenyl]benzamide 在 palladium on activated charcoal 氢气 作用下， 以 甲醇 、 氯仿 为溶剂， 生成
  参考文献：
  名称：

  月牙芳香寡酰胺的合成

  摘要：

  本文介绍了近年来在我们实验室中开发的新月形（和螺旋形）芳香族寡酰胺的合成方法。提出了衍生自各种四取代苯的各种单体的大规模制备。讨论了构建由间位和间位/对位连接的苯残基组成的各种低聚物的三种不同策略。分析了影响耦合效率和产量的因素。发达的合成方法为更长的低聚物的制备和固相合成的发展提供了基础。

  DOI：

  10.1021/jo050798a