dimethyl 5,5'-((propane-1,3-diylbis(azanediyl))bis(carbonyl))bis(2,4-bis(octyloxy)benzoate) | 600736-24-1

• 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: dimethyl 5,5'-((propane-1,3-diylbis(azanediyl))bis(carbonyl))bis(2,4-bis(octyloxy)benzoate)
• CAS: 600736-24-1
• 化学式: C₅₃H₈₆N₂O₁₀
• 分子量: 911.273
• InChiKey: LQKNBJVNPNZCCN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.77
• 重原子数：
  65.0
• 可旋转键数：
  40.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  147.72
• 氢给体数：
  2.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  dimethyl 5,5'-((propane-1,3-diylbis(azanediyl))bis(carbonyl))bis(2,4-bis(octyloxy)benzoate) 在 sodium hydroxide 作用下， 以 丙酮 为溶剂， 反应 5.0h， 以95.6%的产率得到5,5'-((propane-1,3-diylbis(azanediyl))bis(carbonyl))bis(2,4-bis(octyloxy)benzoic acid)
  参考文献：
  名称：

  Duplex Foldamers from Assembly Induced Folding

  摘要：

  Oligoamide strands 1, 2, and 3, consisting of 4-H-bond units, were originally designed to form noncovalent polymers based on the expectation that they would adopt an extended conformation. Instead of assembling into the expected supramolecular polymer through their 4-H-bond units, the 1:1 mixture of 1 and 2 was found to form a highly stable dimeric species. To dimerize, the H-bonding sequences of 1 and 2 can only adopt a folded (stacked) conformation. The self-assembly of 3 was also found to adopt a similar folded duplex conformation. These novel duplex foldamers are very stable. They were characterized by 1D and 2D 1H NMR, VPO, and mass spectral (ESI) studies.

  DOI：

  10.1021/ja0361897
• 作为产物：
  描述：

  dimethyl 4,6-dioctyloxy-1,3-benzenedicarboxylate 在 氢氧化钾 、 三乙胺 作用下， 以 甲醇 、 二氯甲烷 、 二甲基亚砜 为溶剂， 反应 3.0h， 生成 dimethyl 5,5'-((propane-1,3-diylbis(azanediyl))bis(carbonyl))bis(2,4-bis(octyloxy)benzoate)
  参考文献：
  名称：

  Duplex Foldamers from Assembly Induced Folding

  摘要：

  Oligoamide strands 1, 2, and 3, consisting of 4-H-bond units, were originally designed to form noncovalent polymers based on the expectation that they would adopt an extended conformation. Instead of assembling into the expected supramolecular polymer through their 4-H-bond units, the 1:1 mixture of 1 and 2 was found to form a highly stable dimeric species. To dimerize, the H-bonding sequences of 1 and 2 can only adopt a folded (stacked) conformation. The self-assembly of 3 was also found to adopt a similar folded duplex conformation. These novel duplex foldamers are very stable. They were characterized by 1D and 2D 1H NMR, VPO, and mass spectral (ESI) studies.

  DOI：

  10.1021/ja0361897