N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methylphenylacetamide | 1413925-80-0

• 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: N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methylphenylacetamide
• 英文别名: N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-(4-methylphenyl)acetamide
• CAS: 1413925-80-0
• 化学式: C₁₇H₁₇NO₂
• 分子量: 267.327
• InChiKey: RUYCWJILWYIUBA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  46.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methylphenylacetamide 、 sodium 4-methylbenzenesulfinate 以 溶剂黄146 为溶剂， 生成 2,6-dimethyl-4-[2-(4-methylphenyl)acetylamino]-phenyl 4-methylbenzenesulfonate 、 N-[4-hydroxy-3,5-dimethyl-2-(4-methylbenzenesulfonyl)phenyl]-2-(4-methylphenyl)acetamide
  参考文献：
  名称：

  Reaction of N-[aryl(benzylidene, phenoxy)acetyl]-1,4-benzoquinone imines with sodium 4-methylbenzenesulfinate

  摘要：

  The reaction of N-[aryl(phenoxy, benzylidene)acetyl]-1,4-benzoquinone imines with sodium 4-methylbenzenesulfinates takes different addition patterns, depending on the LUMO energy and charge distribution over the quinoid ring of the initial quinone imine.

  DOI：

  10.1134/s1070428014100054
• 作为产物：
  描述：

  N-(4-hydroxy-2,6-dimethylphenyl)-2-(4-methylphenyl)acetamide 在 lead(IV) tetraacetate 、 溶剂黄146 作用下， 反应 0.17h， 以80%的产率得到N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methylphenylacetamide
  参考文献：
  名称：

  Synthesis and structure of N-aryl(phenoxy, benzylidene)acetyl-1,4-benzoquinone monoimines

  摘要：

  New N-aryl(phenoxy, benzylidene)acetyl-1,4-benzoquinone monoimines were synthesized by reaction of aminophenols with arylacetyl, phenoxyacetyl, and cinnamoyl chlorides in dimethylformamide-acetic acid (1: 3) in the presence of anhydrous sodium acetate. Structural parameters of the products and their probable biological activity were determined.

  DOI：

  10.1134/s1070428012100089