triethyl 5,5',5"-(benzene-1,3,5-triyl)tris(3-phenylisoxazole-4-carboxylate) | 1610688-86-2

• 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: triethyl 5,5',5"-(benzene-1,3,5-triyl)tris(3-phenylisoxazole-4-carboxylate)
• 英文别名: Triethyl 5,5',5''-benzene-1,3,5-triyltris(3-phenyl-1,2-oxazole-4-carboxylate)；ethyl 5-[3,5-bis(4-ethoxycarbonyl-3-phenyl-1,2-oxazol-5-yl)phenyl]-3-phenyl-1,2-oxazole-4-carboxylate
• CAS: 1610688-86-2
• 化学式: C₄₂H₃₃N₃O₉
• 分子量: 723.739
• InChiKey: ZXGBHHXNUMYWMJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.9
• 重原子数：
  54
• 可旋转键数：
  15
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  157
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  5-甲基-3-苯基异恶唑-4-羧酸乙酯 在 N-甲基咪唑 、 乙酰氯 作用下， 反应 26.0h， 生成 triethyl 5,5',5"-(benzene-1,3,5-triyl)tris(3-phenylisoxazole-4-carboxylate)
  参考文献：
  名称：

  Self-condensation of β-(isoxazol-5-yl) enamines under treatment with acetyl chloride and acids. Synthesis of novel 1,3-diisoxazolyl-1,3-dieneamines and 1,3,5-triisoxazolyl benzenes

  摘要：

  Two directions for self-condensation of beta-(isoxazol-5-yl) enamines under treatment with either acetyl chloride or acids were found leading to new 1,3-diisoxazolyl-1,3-dieneamines and 1,3,5-triisoxazolyl benzenes. The effect of solvent, acid, temperature and the reaction time on the ratio of reaction products were investigated. Trans-E-cis configuration of prepared 1,3-diisoxazolyl-1,3-dieneamines was unambiguously confirmed by 2D NMR spectra and X-ray analysis. A new mechanism of 1,3-diisoxazolyl-1,3-dieneamines formation was proposed. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2014.04.015

文献信息

• Self-condensation of β-(isoxazol-5-yl) enamines under treatment with acetyl chloride and acids. Synthesis of novel 1,3-diisoxazolyl-1,3-dieneamines and 1,3,5-triisoxazolyl benzenes
  作者：Tetyana V. Beryozkina、Sergey S. Zhidovinov、Yuri M. Shafran、Oleg S. Eltsov、Pavel A. Slepukhin、Johann Leban、Javier Marquez、Vasiliy A. Bakulev

  DOI：10.1016/j.tet.2014.04.015

  日期：2014.6

  Two directions for self-condensation of beta-(isoxazol-5-yl) enamines under treatment with either acetyl chloride or acids were found leading to new 1,3-diisoxazolyl-1,3-dieneamines and 1,3,5-triisoxazolyl benzenes. The effect of solvent, acid, temperature and the reaction time on the ratio of reaction products were investigated. Trans-E-cis configuration of prepared 1,3-diisoxazolyl-1,3-dieneamines was unambiguously confirmed by 2D NMR spectra and X-ray analysis. A new mechanism of 1,3-diisoxazolyl-1,3-dieneamines formation was proposed. (C) 2014 Elsevier Ltd. All rights reserved.