N-(2,4-dimethylphenyl)-2-methyl-3-phenyl-4-sulfanylidene-3,4,5,6-tetrahydro-2H-2,6-methano-1,3,5-benzoxadiazocine-11-carboxamide

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: N-(2,4-dimethylphenyl)-2-methyl-3-phenyl-4-sulfanylidene-3,4,5,6-tetrahydro-2H-2,6-methano-1,3,5-benzoxadiazocine-11-carboxamide
• 英文别名: N-(2,4-dimethylphenyl)-2-methyl-3-phenyl-4-thioxo-3,4,5,6-tetrahydro-2H-2,6-methano-1,3,5-benzoxadiazocine-11-carboxamide；N-(2,4-dimethylphenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
• 化学式: C₂₆H₂₅N₃O₂S
• 分子量: 443.569
• InChiKey: GNYYBGWSEZCLCD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  32
• 可旋转键数：
  3
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  85.7
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  乙酰乙酰-2,4-二甲基苯胺 、 水杨醛 、 苯基硫脲 在 sodium hydrogen sulfate 作用下， 以 乙醇 为溶剂， 反应 1.0h， 以79%的产率得到N-(2,4-dimethylphenyl)-2-methyl-3-phenyl-4-sulfanylidene-3,4,5,6-tetrahydro-2H-2,6-methano-1,3,5-benzoxadiazocine-11-carboxamide
  参考文献：
  名称：

  Synthesis of N-Aryl- and N,N-diethyl-2-methyl-3-phenyl-4-sulfanylidene-3,4,5,6-tetrahydro-2H-2,6-methano-1,3,5-benzoxadiazocine-11-carboxamides

  摘要：

  N-Aryl-and N, N-diethyl-3-oxobutanamides reacted with salicylaldehyde and N-phenylthiourea in ethanol in the presence of sodium hydrogen sulfate as catalyst to give the corresponding N-substituted 2-methyl-3-phenyl-4-sulfanylidene-3,4,5,6-tetrahydro-2H-2,6-methano-1,3,5-benzoxadiazocine-11carboxamides.

  DOI：

  10.1134/s1070428017010158

文献信息

• Synthesis of N-Aryl- and N,N-diethyl-2-methyl-3-phenyl-4-sulfanylidene-3,4,5,6-tetrahydro-2H-2,6-methano-1,3,5-benzoxadiazocine-11-carboxamides
  作者：V. L. Gein、T. M. Zamaraeva、N. A. Buzmakova、M. V. Dmitriev、O. E. Nasakin、M. I. Kazantseva

  DOI：10.1134/s1070428017010158

  日期：2017.1

  N-Aryl-and N, N-diethyl-3-oxobutanamides reacted with salicylaldehyde and N-phenylthiourea in ethanol in the presence of sodium hydrogen sulfate as catalyst to give the corresponding N-substituted 2-methyl-3-phenyl-4-sulfanylidene-3,4,5,6-tetrahydro-2H-2,6-methano-1,3,5-benzoxadiazocine-11carboxamides.