3,3,11,11-Tetrabutyl-1H,13H-14-oxa-1,13-diaza-dibenzo[a,j]anthracene-2,4,7,10,12-pentaone | 136866-88-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: 3,3,11,11-Tetrabutyl-1H,13H-14-oxa-1,13-diaza-dibenzo[a,j]anthracene-2,4,7,10,12-pentaone
• 英文别名: 7,7,19,19-tetrabutyl-2-oxa-5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17(22)-hexaene-6,8,13,18,20-pentone
• CAS: 136866-88-1
• 化学式: C₃₅H₄₂N₂O₆
• 分子量: 586.728
• InChiKey: PBQVLGGHVCNBBX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.3
• 重原子数：
  43
• 可旋转键数：
  12
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.51
• 拓扑面积：
  119
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  3-(2-Butyl-2-carboxy-hexanoylamino)-2-[2-(2-butyl-2-carboxy-hexanoylamino)-phenoxy]-benzoic acid 在 甲烷磺酸 、 phosphorus pentoxide 作用下， 生成 3,3,11,11-Tetrabutyl-1H,13H-14-oxa-1,13-diaza-dibenzo[a,j]anthracene-2,4,7,10,12-pentaone
  参考文献：
  名称：

  Three complexing agents for ureas and formamides

  摘要：

  Three cleft type hydrogen bonding receptors were prepared, with slightly different geometries due to the presence of either methylene, oxygen, or sulfur. All three are able to complex urea, one with the methylene group being the best suited. Benzyl formamide, probably due to its smaller cleft, is better associated to the oxygen compound.

  DOI：

  10.1016/s0040-4039(00)79900-x