2-(cyclohexylamino)-2-oxo-1-(pyridin-2-yl)ethyl benzoate | 1342314-64-0

• 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-(cyclohexylamino)-2-oxo-1-(pyridin-2-yl)ethyl benzoate
• 英文别名: α-benzoyloxy-N-cyclohexylpyridine-2-acetamide；alpha-benzoyloxy-N-cyclohexylpyridine-2-acetamide；[2-(cyclohexylamino)-2-oxo-1-pyridin-2-ylethyl] benzoate
• CAS: 1342314-64-0
• 化学式: C₂₀H₂₂N₂O₃
• 分子量: 338.406
• InChiKey: RMVACWWPYUEKCY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  25
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  68.3
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  吡啶-2-甲醛 、 异氰环已烷 、 苯甲酸 以 水 为溶剂， 反应 2.0h， 以95%的产率得到2-(cyclohexylamino)-2-oxo-1-(pyridin-2-yl)ethyl benzoate
  参考文献：
  名称：

  通过吡啶甲醛，环己基异氰化物和苯甲酸衍生物之间的三组分反应，绿色合成和表征新型α-酰氧基羧酰胺

  摘要：

  摘要通过吡啶甲醛，环己基异氰酸酯和苯甲酸衍生物在水中的Passerini三组分反应，合成并表征了新型α-酰氧基羧酰胺。反应在室温下在一锅中以定量产率进行。无需纯化即可获得产物。 图形概要

  DOI：

  10.1007/s00706-011-0536-0

文献信息

• Green synthesis and characterization of novel α-acyloxycarboxamides through three-component reaction between pyridine carbaldehydes, cyclohexyl isocyanide, and benzoic acid derivatives
  作者：Esmail Vessally、Ali Ramazani、Elham Yaaghubi

  DOI：10.1007/s00706-011-0536-0

  日期：2011.11

  AbstractNovel α-acyloxycarboxamides were synthesized and characterized by the Passerini three-component reaction between pyridine carbaldehydes, cyclohexyl isocyanide, and benzoic acid derivatives in water. The reactions were carried out in one pot at room temperature with a quantitative yield. The products were obtained without any need for purification. Graphical abstract

  摘要通过吡啶甲醛，环己基异氰酸酯和苯甲酸衍生物在水中的Passerini三组分反应，合成并表征了新型α-酰氧基羧酰胺。反应在室温下在一锅中以定量产率进行。无需纯化即可获得产物。 图形概要
• One-pot synthesis, FT-IR, NMR and density functional method (B3LYP) studies on 2-(cyclohexylamino)-2-oxo-1-(pyridin-2-yl)ethyl benzoate
  作者：E. Fereyduni、E. Vessally、E. Yaaghubi、N. Sundaraganesan

  DOI：10.1016/j.saa.2011.05.045

  日期：2011.10

  2-(Cyclohexylamino)-2-oxo-1-(pyridin-2-yl)ethyl benzoate has been synthesized and characterized by elemental analysis, FT-IR, H-1 NMR and C-13 NMR. Geometrical structures, vibrational frequencies, H-1 and C-13 chemical shift values, molecular electrostatic potential maps and several thermodynamic parameters of title compound in the ground state have been calculated by using the density functional method with 6-31G(d) basis set. The IR spectrum of title compound was interpreted in terms of potential energy distribution (PED) analysis and NMR chemical shifts were also simulated using the GaussView program. Comparison of the theoretical vibrational spectra, H-1 and C-13 NMR chemical shifts of title compound showed a good agreement with the experimental data. (C) 2011 Elsevier B.V. All rights reserved.