dimethyl (2,2,2-trichloro-1-(5-(3,5-dimethyl-1H-pyrazol-1-yl)-2-phenyloxazole-4-carboxamido)ethyl)phosphonate | 1266376-23-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: dimethyl (2,2,2-trichloro-1-(5-(3,5-dimethyl-1H-pyrazol-1-yl)-2-phenyloxazole-4-carboxamido)ethyl)phosphonate
• CAS: 1266376-23-1
• 化学式: C₁₉H₂₀Cl₃N₄O₅P
• 分子量: 521.724
• InChiKey: JRTWLJQFOPBFIC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.06
• 重原子数：
  32.0
• 可旋转键数：
  7.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  108.48
• 氢给体数：
  1.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  哌啶 、 dimethyl (2,2,2-trichloro-1-(5-(3,5-dimethyl-1H-pyrazol-1-yl)-2-phenyloxazole-4-carboxamido)ethyl)phosphonate 以 四氢呋喃 为溶剂， 反应 120.0h， 以62%的产率得到dimethyl (5'-(3,5-dimethyl-1H-pyrazol-1-yl)-2'-phenyl-5-(piperidin-1-yl)-[2,4'-bioxazol]-4-yl)phosphonate
  参考文献：
  名称：

  Synthesis and transformations of derivatives of 2-aryl-5-(3,5-dimethyl-1H-pyrazol-1-yl)-1,3-oxazole-4-carboxylic acid

  摘要：

  On the basis of methyl esters of 2-aryl-5-hydrazino-1,3-oxazole-4-carboxylic acids the earlier unknown methyl esters of 2-aryl-5-(3,5-dimethyl-1H-pyrazol-1-yl)-1,3-oxazole-4-carboxylic acids as well as their functional derivatives were synthesized. The latter were used for further transformations, in particular, for introducing the residues of highly basic aliphatic amines into the 5 position of oxazole, and the oxazol-2-yl moiety into the 4 position of the oxazole ring.

  DOI：

  10.1134/s1070363210110216
• 作为产物：
  描述：

  5-(3,5-Dimethylpyrazol-1-yl)-2-phenyl-1,3-oxazole-4-carboxamide 在 氯化亚砜 、 硫酸 作用下， 以 苯 为溶剂， 反应 20.0h， 生成 dimethyl (2,2,2-trichloro-1-(5-(3,5-dimethyl-1H-pyrazol-1-yl)-2-phenyloxazole-4-carboxamido)ethyl)phosphonate
  参考文献：
  名称：

  Synthesis and transformations of derivatives of 2-aryl-5-(3,5-dimethyl-1H-pyrazol-1-yl)-1,3-oxazole-4-carboxylic acid

  摘要：

  On the basis of methyl esters of 2-aryl-5-hydrazino-1,3-oxazole-4-carboxylic acids the earlier unknown methyl esters of 2-aryl-5-(3,5-dimethyl-1H-pyrazol-1-yl)-1,3-oxazole-4-carboxylic acids as well as their functional derivatives were synthesized. The latter were used for further transformations, in particular, for introducing the residues of highly basic aliphatic amines into the 5 position of oxazole, and the oxazol-2-yl moiety into the 4 position of the oxazole ring.

  DOI：

  10.1134/s1070363210110216