methyl 2-((2-benzamido-6-(4-nitrobenzamido)phenyl)ethynyl)benzoate | 1241374-74-2

• 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: methyl 2-((2-benzamido-6-(4-nitrobenzamido)phenyl)ethynyl)benzoate
• 英文别名: Methyl 2-[2-[2-benzamido-6-[(4-nitrobenzoyl)amino]phenyl]ethynyl]benzoate；methyl 2-[2-[2-benzamido-6-[(4-nitrobenzoyl)amino]phenyl]ethynyl]benzoate
• CAS: 1241374-74-2
• 化学式: C₃₀H₂₁N₃O₆
• 分子量: 519.513
• InChiKey: SEUTUIYYPHABBX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  39
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.03
• 拓扑面积：
  130
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  methyl 2-((2-amino-6-benzamidophenyl)ethynyl)benzoate 、 4-硝基苯甲酰氯 在 吡啶 、 4-二甲氨基吡啶 作用下， 以 二氯甲烷 为溶剂， 反应 18.19h， 以75%的产率得到methyl 2-((2-benzamido-6-(4-nitrobenzamido)phenyl)ethynyl)benzoate
  参考文献：
  名称：

  Designed Molecular Switches: Controlling the Conformation of Benzamido-diphenylacetylenes

  摘要：

  With the goal of creating a molecular switch, the hydrogen-bonded diphenylacetylene structure has been modified such that an equilibrium now exists between two intramolecular H-bonded states. Through X-ray crystallography and H-1 NMR analysis it is shown that this equilibrium can be biased in a predictable manner by modulating the relative acidity of the amide NH's.

  DOI：

  10.1021/ol101397y

文献信息

• Designed Molecular Switches: Controlling the Conformation of Benzamido-diphenylacetylenes
  作者：Ian M. Jones、Andrew D. Hamilton

  DOI：10.1021/ol101397y

  日期：2010.8.20

  With the goal of creating a molecular switch, the hydrogen-bonded diphenylacetylene structure has been modified such that an equilibrium now exists between two intramolecular H-bonded states. Through X-ray crystallography and H-1 NMR analysis it is shown that this equilibrium can be biased in a predictable manner by modulating the relative acidity of the amide NH's.