3-(4-nitrophenyl)-2-(4-(tetradecyloxy)phenyl)-1,3-oxazepane-4,7-dione | 1256266-41-7

• 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: 3-(4-nitrophenyl)-2-(4-(tetradecyloxy)phenyl)-1,3-oxazepane-4,7-dione
• CAS: 1256266-41-7
• 化学式: C₃₁H₄₂N₂O₆
• 分子量: 538.684
• InChiKey: YUXPWKHVSBHJSR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.04
• 重原子数：
  39.0
• 可旋转键数：
  17.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  98.98
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  对羟基苯甲醛 在 sodium carbonate 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 、 苯 为溶剂， 反应 4.0h， 生成 3-(4-nitrophenyl)-2-(4-(tetradecyloxy)phenyl)-1,3-oxazepane-4,7-dione
  参考文献：
  名称：

  Synthesis, spectroscopic and mesomorphic studies on heterocyclic liquid crystals with 1,3-oxazepine-4,7-dione, 1,3-oxazepane-4,7-dione and 1,3-oxazepine-1,5-dione cores

  摘要：

  Three series of newly derived 3-substituted-phenyl-2-(4-(tetradecyloxy)phenyl)-2,3-dihydro-1,3-oxazepine-4,7-diones, 3-substituted-phenyl-2-(4-(tetradecyloxy)phenyl)-1,3-oxazepane-4,7-diones and 4-substituted-phenyl-3-(4-(tetradecyloxy)phenyl)-3,4-dihydrobenzo[e][1,3]-oxazepine-1,5-diones have been synthesized from the reactions of 4-substituted-N-(4-(tetradecyloxy)benzylidene)aniline derivatives with maleic, succinic and phthalic anhydride. All structures were elucidated by physical measurements and the bonding characteristics of the resulting compounds were substantiated by FT-IR spectroscopy. Their molecular structures are supported by the (1)H and (13)C NMR spectra along with two-dimensional COSY, NOESY, HMQC and HMBC. The effect from different substituents upon thermal and mesomorphic behaviour has been investigated by differential scanning calorimetry and polarizing optical microscopy, respectively. All compounds possess relatively high phase transition temperatures with only 4-phenyl-3-(4-(tetradecyloxy)phenyl)-3,4-dihydrobenzol[e][1,3]oxazepine-1,5-dione exhibited the texture characteristics of the nematic phase. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2010.07.043