2-(4-tert-butylphenoxy)-N-(benzothiazol-2-yl)acetamide | 316128-55-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 英文名称: 2-(4-tert-butylphenoxy)-N-(benzothiazol-2-yl)acetamide
• 英文别名: N-(1,3-benzothiazol-2-yl)-2-(4-tert-butylphenoxy)acetamide
• CAS: 316128-55-9
• 化学式: C₁₉H₂₀N₂O₂S
• 分子量: 340.446
• InChiKey: NRFSYLGGHVQJFO-UHFFFAOYSA-N

物化性质

• 密度：
  1.240±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  24
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  79.5
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-(4-叔丁基苯氧基)乙酸乙酯 在 水 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 、 potassium hydroxide 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 反应 0.5h， 生成 2-(4-tert-butylphenoxy)-N-(benzothiazol-2-yl)acetamide
  参考文献：
  名称：

  Benzothiazole appended lower rim 1,3-di-amido-derivative of calix[4]arene: Synthesis, structure, receptor properties towards Cu2+, iodide recognition and computational modeling

  摘要：

  A new molecular fluorescent sensor (L) for Cu2+ has been synthesized by derivatizing the lower rim of calix[4]arene with benzothiazole moiety, through amide linkage to result in 1,3-di-derivative. The receptor molecule, L exhibited fluorescence quenching towards Cu2+ among eleven divalent ions, viz., Mn2+, Fe2+, Co2+, Ni2+, Cu2+, Zn2+, Cd2+, Hg2+, Ca2+, Mg2+ and Pb2+, studied. The 1:1 stoichiometry of the complex formed between L and Cu2+ has been demonstrated by electronic absorption and ESI-MS. The role of calix[4]arene for the selective sensing of Cu2+ has been established by comparing the data with that obtained for an appropriate control molecule. The minimum concentration at which L can detect Cu2+ has been found to be 403 ppb. The computations carried out at DFT level have provided the coordination and structural features of the Cu2+ complex of L as species of recognition. The Cu2+ complex thus formed recognizes iodide by bringing change in the color, among the 14 anions studied. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2010.04.005

文献信息

• Benzothiazole appended lower rim 1,3-di-amido-derivative of calix[4]arene: Synthesis, structure, receptor properties towards Cu2+, iodide recognition and computational modeling
  作者：Roymon Joseph、Jugun Prakash Chinta、Chebrolu P. Rao

  DOI：10.1016/j.ica.2010.04.005

  日期：2010.10

  A new molecular fluorescent sensor (L) for Cu2+ has been synthesized by derivatizing the lower rim of calix[4]arene with benzothiazole moiety, through amide linkage to result in 1,3-di-derivative. The receptor molecule, L exhibited fluorescence quenching towards Cu2+ among eleven divalent ions, viz., Mn2+, Fe2+, Co2+, Ni2+, Cu2+, Zn2+, Cd2+, Hg2+, Ca2+, Mg2+ and Pb2+, studied. The 1:1 stoichiometry of the complex formed between L and Cu2+ has been demonstrated by electronic absorption and ESI-MS. The role of calix[4]arene for the selective sensing of Cu2+ has been established by comparing the data with that obtained for an appropriate control molecule. The minimum concentration at which L can detect Cu2+ has been found to be 403 ppb. The computations carried out at DFT level have provided the coordination and structural features of the Cu2+ complex of L as species of recognition. The Cu2+ complex thus formed recognizes iodide by bringing change in the color, among the 14 anions studied. (C) 2010 Elsevier B.V. All rights reserved.