2-(14-chloro-3,6,9,12-tetraoxatetradecyloxy)-N-isopropyl-4-nitroaniline | 1329552-20-6

• 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: 2-(14-chloro-3,6,9,12-tetraoxatetradecyloxy)-N-isopropyl-4-nitroaniline
• 英文别名: 2-[2-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-4-nitro-N-propan-2-ylaniline
• CAS: 1329552-20-6
• 化学式: C₁₉H₃₁ClN₂O₇
• 分子量: 434.917
• InChiKey: NVXBEUJTHYXTME-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  29
• 可旋转键数：
  17
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  104
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  2-(14-chloro-3,6,9,12-tetraoxatetradecyloxy)-N-isopropyl-4-nitroaniline 在 sodium iodide 作用下， 以 丙酮 为溶剂， 反应 100.0h， 以89%的产率得到2-(14-iodo-3,6,9,12-tetraoxatetradecyloxy)-N-isopropyl-4-nitroaniline
  参考文献：
  名称：

  Host-guest complexes of nitro-substituted N-alkylbenzoaza-18-crowns-6

  摘要：

  A number of N-alkyl(nitrobenzo)aza-18-crowns-6 in which the nitrogen atom in the macroring is conjugated with the benzene ring were synthesized, and their complexing power was compared with that of model nitro derivatives of benzo-18-crown-6 and N-phenylaza-18-crown-6 using (1)H NMR spectroscopy and DFT/PBE quantum-chemical calculations. The stability constants of the complexes formed by crown ethers with NH(4/+), EtNH(3/+), Li(+), Na(+), and K(+) in CD(3)CN were determined by (1)H NMR titration. The complexing power of N-alkyl(nitrobenzo)aza-18-crowns-6 toward metal and ammonium cation was considerably higher than that of N-(4-nitrophenyl)aza-18-crown-6 and N-alkyl(nitrobenzo)aza-15-crown-5 and was comparable or higher than that of nitrobenzo-18-crown-6.

  DOI：

  10.1134/s1070428011070220
• 作为产物：
  描述：

  4-硝基苯-18-冠-6 在 吡啶 、 氯化亚砜 作用下， 以 乙醇 、 氯仿 为溶剂， 反应 300.0h， 生成 2-(14-chloro-3,6,9,12-tetraoxatetradecyloxy)-N-isopropyl-4-nitroaniline
  参考文献：
  名称：

  Host-guest complexes of nitro-substituted N-alkylbenzoaza-18-crowns-6

  摘要：

  A number of N-alkyl(nitrobenzo)aza-18-crowns-6 in which the nitrogen atom in the macroring is conjugated with the benzene ring were synthesized, and their complexing power was compared with that of model nitro derivatives of benzo-18-crown-6 and N-phenylaza-18-crown-6 using (1)H NMR spectroscopy and DFT/PBE quantum-chemical calculations. The stability constants of the complexes formed by crown ethers with NH(4/+), EtNH(3/+), Li(+), Na(+), and K(+) in CD(3)CN were determined by (1)H NMR titration. The complexing power of N-alkyl(nitrobenzo)aza-18-crowns-6 toward metal and ammonium cation was considerably higher than that of N-(4-nitrophenyl)aza-18-crown-6 and N-alkyl(nitrobenzo)aza-15-crown-5 and was comparable or higher than that of nitrobenzo-18-crown-6.

  DOI：

  10.1134/s1070428011070220