4,6-dioctoxy-1-N'-[3-[2-(2-octoxybenzoyl)hydrazinyl]-3-oxopropanoyl]-3-N'-[3-[2-(3-octoxynaphthalene-2-carbonyl)hydrazinyl]-3-oxopropanoyl]benzene-1,3-dicarbohydrazide | 1039115-98-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 4,6-dioctoxy-1-N'-[3-[2-(2-octoxybenzoyl)hydrazinyl]-3-oxopropanoyl]-3-N'-[3-[2-(3-octoxynaphthalene-2-carbonyl)hydrazinyl]-3-oxopropanoyl]benzene-1,3-dicarbohydrazide
• CAS: 1039115-98-4
• 化学式: C₆₄H₉₂N₈O₁₂
• 分子量: 1165.48
• InChiKey: ODZPBSAPEGSXOD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  15.5
• 重原子数：
  84
• 可旋转键数：
  40
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  270
• 氢给体数：
  8
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  3-[2-[2,4-Dioctoxy-5-[[[3-[2-(2-octoxybenzoyl)hydrazinyl]-3-oxopropanoyl]amino]carbamoyl]benzoyl]hydrazinyl]-3-oxopropanoic acid 、 C₁₉H₂₆N₂O₂ 在 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 反应 5.0h， 以92%的产率得到4,6-dioctoxy-1-N'-[3-[2-(2-octoxybenzoyl)hydrazinyl]-3-oxopropanoyl]-3-N'-[3-[2-(3-octoxynaphthalene-2-carbonyl)hydrazinyl]-3-oxopropanoyl]benzene-1,3-dicarbohydrazide
  参考文献：
  名称：

  Supramolecular Substitution Reactions between Hydrazide-Based Molecular Duplex Strands: Complexation Induced Nonsymmetry and Dynamic Behavior

  摘要：

  [GRAPHICS]Supramolecular substitution reactions between hydrazide-based oligomers 1a-c and 2a-c were systematically investigated. Each oligomer existed as hydrogen-bonding mediated molecular duplex strands or a polymeric zipper structure in apolar solvents. But when another oligomer with complementary hydrogen bonding sites was added, a heterodimer structure formed due to supramolecular substitution reaction driven by the formation of more hydrogen bonds, which was evidenced by NMR experiments, sometimes gel-sol transition. When a nonsymmetric oligomer and a symmetric oligomer were involved, complexation-induced nonsymmetry was observed. When two nonsymmetric oligomers were involved, two hydrogen-bonded isomers were observed in solution. Variable-temperature H-1 NMR experiments further revealed unique dynamic behavior for the individual oligomer and the complexes. When diacetyl-terminated oligomer 1c was involved, slides perpendicular to hydrogen bonds between two constituent molecules were observed, which led to complicated 1H NMR spectra at lower temperature; otherwise, high selectivity was obtained. Combined with the results we reported previously, a detailed picture of the structure-property relationship for our hydrazide-based oligomers was depicted, which would provide guidelines for the design of hydrazide-based fine-tuning functional materials.

  DOI：

  10.1021/jo801139p