2,7-bis<<4-(ethoxycarbonyl)butyl>oxy>naphthalene | 122603-64-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 2,7-bis<<4-(ethoxycarbonyl)butyl>oxy>naphthalene
• 英文别名: ethyl 5-[7-(5-ethoxy-5-oxopentoxy)naphthalen-2-yl]oxypentanoate
• CAS: 122603-64-9
• 化学式: C₂₄H₃₂O₆
• 分子量: 416.514
• InChiKey: LOBLPADFFWGZHP-UHFFFAOYSA-N

物化性质

• 沸点：
  541.3±40.0 °C(Predicted)
• 密度：
  1.105±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.06
• 重原子数：
  30.0
• 可旋转键数：
  14.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  71.06
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  2,7-bis<<4-(ethoxycarbonyl)butyl>oxy>naphthalene 在 sodium hydroxide 、 草酰氯 、 三乙胺 、 N,N-二甲基甲酰胺 作用下， 以 四氢呋喃 、 乙醇 、 二氯甲烷 为溶剂， 反应 29.0h， 生成
  参考文献：
  名称：

  Hydrogen bonding and molecular recognition: synthetic, complexation, and structural studies on barbiturate binding to an artificial receptor

  摘要：

  A series of synthetic receptors with strong selectivity for the barbiturate family of drugs has been prepared. The receptor design is based on two 2,6-diaminopyridine groups linked through an isophthalic acid spacer. X-ray crystallographic, H-1 NMR spectroscopic, and substrate binding studies confirm that six hydrogen bonds are formed between the receptor and its substrate. The strongest binding (K(a) almost-equal-to 10(5) M-1) is seen to those substrates containing the complementary barbituric acid core. Systematic deletion of hydrogen-bonding sites from the receptor and substrate allows an assessment of the contribution of individual binding sites to complexation.

  DOI：

  10.1021/ja00020a027
• 作为产物：
  描述：

  5-溴戊酸乙酯 、 2,7-二羟基萘 在 potassium carbonate 作用下， 以 丙酮 为溶剂， 以83%的产率得到2,7-bis<<4-(ethoxycarbonyl)butyl>oxy>naphthalene
  参考文献：
  名称：

  Hydrogen bonding and molecular recognition: synthetic, complexation, and structural studies on barbiturate binding to an artificial receptor

  摘要：

  A series of synthetic receptors with strong selectivity for the barbiturate family of drugs has been prepared. The receptor design is based on two 2,6-diaminopyridine groups linked through an isophthalic acid spacer. X-ray crystallographic, H-1 NMR spectroscopic, and substrate binding studies confirm that six hydrogen bonds are formed between the receptor and its substrate. The strongest binding (K(a) almost-equal-to 10(5) M-1) is seen to those substrates containing the complementary barbituric acid core. Systematic deletion of hydrogen-bonding sites from the receptor and substrate allows an assessment of the contribution of individual binding sites to complexation.

  DOI：

  10.1021/ja00020a027