| 1313405-16-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 1313405-16-1
• 化学式: C₃₃H₅₂N₂O₅
• 分子量: 556.786
• InChiKey: HRBQHZARVOCFBT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.91
• 重原子数：
  40.0
• 可旋转键数：
  25.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  93.73
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  在 Grubbs catalyst first generation 作用下， 以 二氯甲烷 为溶剂， 以96%的产率得到14-(octyloxy)-17-oxa-2,20-diaza-1(1,3)-benzenacyclohenicosaphan-12-ene-3,18,21-trione
  参考文献：
  名称：

  Interplay of Olefin Metathesis and Multiple Hydrogen Bonding Interactions: Covalently Cross-linked Zippers

  摘要：

  Hydrogen-bonded zippers bearing terminal alkene groups were treated with Grubbs' catalyst, leading to covalently cross-linked zippers without violating H-bonding sequence specificity. The yield of a cross-linked zipper depended on the stability of its H-bonded precursor, with a weakly associating pair giving reasonable yields only at high concentrations while strongly associating pairs showed nearly quantitative yields. The Integration of thermodynamic (H-bonding) and kinetic (irreversible C=C bond formation) processes suggests the possibility of developing many different covalent association units for constructing molecular structures based on a self-assembling way.

  DOI：

  10.1021/ol201282d
• 作为产物：
  描述：

  methyl 2-(octyloxy)-5-(undec-10-enamido)benzoate 在 水 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 sodium hydroxide 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 48.0h， 生成
  参考文献：
  名称：

  Interplay of Olefin Metathesis and Multiple Hydrogen Bonding Interactions: Covalently Cross-linked Zippers

  摘要：

  Hydrogen-bonded zippers bearing terminal alkene groups were treated with Grubbs' catalyst, leading to covalently cross-linked zippers without violating H-bonding sequence specificity. The yield of a cross-linked zipper depended on the stability of its H-bonded precursor, with a weakly associating pair giving reasonable yields only at high concentrations while strongly associating pairs showed nearly quantitative yields. The Integration of thermodynamic (H-bonding) and kinetic (irreversible C=C bond formation) processes suggests the possibility of developing many different covalent association units for constructing molecular structures based on a self-assembling way.

  DOI：

  10.1021/ol201282d