methyl 3-amino-2-methoxy-5-octyloxybenzoate | 1232692-17-9

• 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: methyl 3-amino-2-methoxy-5-octyloxybenzoate
• 英文别名: Methyl 3-amino-2-methoxy-5-octoxybenzoate；methyl 3-amino-2-methoxy-5-octoxybenzoate
• CAS: 1232692-17-9
• 化学式: C₁₇H₂₇NO₄
• 分子量: 309.406
• InChiKey: NABDDUOGHIWLFI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  22
• 可旋转键数：
  11
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  70.8
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  methyl 3-amino-2-methoxy-5-octyloxybenzoate 在 三甲基铝 作用下， 以 四氢呋喃 为溶剂， 反应 12.0h， 以12%的产率得到43,44,45,46,47,48-Hexamethoxy-6,13,20,27,34,41-hexaoctoxy-2,9,16,23,30,37-hexazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(42),2,4(48),5,7,9,11(47),12,14,16,18(46),19,21,23,25(45),26,28,30,32(44),33,35,37,39(43),40-tetracosaene-3,10,17,24,31,38-hexol
  参考文献：
  名称：

  An unusual macrocyclization reagent for highly selective one-pot synthesis of strained macrocyclic aromatic hexamers

  摘要：

  一锅法多分子大环化反应可以高度选择性地制备由向内连续氢键网络稳定的紧张大环六聚体。

  DOI：

  10.1039/c3cc48576e

文献信息

• Persistently Folded Circular Aromatic Amide Pentamers Containing Modularly Tunable Cation-Binding Cavities with High Ion Selectivity
  作者：Bo Qin、Changliang Ren、Ruijuan Ye、Chang Sun、Khalid Chiad、Xiuying Chen、Zhao Li、Feng Xue、Haibin Su、Gregory A. Chass、Huaqiang Zeng

  DOI：10.1021/ja1035804

  日期：2010.7.21

  In this work, we illustrated a novel design strategy that allows systematically tunable interior properties (effective cavity size, steric crowdedness, and hydrophobicity) contained within a novel class of shape-persistent aromatic pentamers to take place on a scale below 3 angstrom. Such finely tunable structural features are complimented by experimentally observable functional variations in ion-binding potential. Results of the selective, differential binding affinities of three circular pentamers for Li(+), Na(+), K(+), Rb(+), and Cs(+), substantiated by metal-containing crystal structures and computational modeling, are detailed.