N-(4-nitrobenzoyl)-N-methyl-C-(4-methylphenyl)glycine | 1309075-91-9

• 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: N-(4-nitrobenzoyl)-N-methyl-C-(4-methylphenyl)glycine
• CAS: 1309075-91-9
• 化学式: C₁₇H₁₆N₂O₅
• 分子量: 328.324
• InChiKey: JSPSRGOULXPCEN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  24.0
• 可旋转键数：
  5.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  100.75
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  二硫化碳 、 N-(4-nitrobenzoyl)-N-methyl-C-(4-methylphenyl)glycine 在 乙酸酐 作用下， 反应 48.25h， 以37%的产率得到2-(4-nitrophenyl)-3-methyl-4-(4-methyphenyl)-1,3-thiazolium-5-thiolate
  参考文献：
  名称：

  1,3-thiazolium-5-thiolates mesoionic compounds: semiempirical evaluation of their first static hyperpolarizabilities and synthesis of new examples

  摘要：

  Semiempirical AM1-TDHF calculations of the static first hyperpolarizabilities, beta(0), of 1,3-thiazolium-5-thiolate mesoionic derivatives were performed. Guided by these results, two new mesoionic compounds - 2-(4-nitrophenyl)-3-methyl-4-(methylphenyl)-1,3-thiazolium-5-thiolate and 2-(4-nitrophenyl)-3-methyl-4-(methoxyphenyl)-1,3-thiazolium-5-thiolate - were synthesized and characterized by analytical and spectroscopic means.

  DOI：

  10.1590/s0103-50532010000500024
• 作为产物：
  描述：

  N-methyl-C-(4-methylphenyl)glycine 、 4-硝基苯甲酰氯 在 sodium hydroxide 作用下， 以 水 为溶剂， 反应 4.0h， 生成 N-(4-nitrobenzoyl)-N-methyl-C-(4-methylphenyl)glycine
  参考文献：
  名称：

  1,3-thiazolium-5-thiolates mesoionic compounds: semiempirical evaluation of their first static hyperpolarizabilities and synthesis of new examples

  摘要：

  Semiempirical AM1-TDHF calculations of the static first hyperpolarizabilities, beta(0), of 1,3-thiazolium-5-thiolate mesoionic derivatives were performed. Guided by these results, two new mesoionic compounds - 2-(4-nitrophenyl)-3-methyl-4-(methylphenyl)-1,3-thiazolium-5-thiolate and 2-(4-nitrophenyl)-3-methyl-4-(methoxyphenyl)-1,3-thiazolium-5-thiolate - were synthesized and characterized by analytical and spectroscopic means.

  DOI：

  10.1590/s0103-50532010000500024