5-oxa-2,8-dithia-(1,9)(3,5)-(1,2,4-triazola)-cyclotridecaphane | 1310411-78-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四嗪
• 英文名称: 5-oxa-2,8-dithia-(1,9)(3,5)-(1,2,4-triazola)-cyclotridecaphane
• 英文别名: 13-Oxa-10,16-dithia-7,8,18,19,20,21-hexazatricyclo[15.2.1.16,9]henicosa-1(20),6(21),8,17-tetraene
• CAS: 1310411-78-9
• 化学式: C₁₂H₁₈N₆OS₂
• 分子量: 326.447
• InChiKey: ZFYQNIMHCRXNAJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  21
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  143
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  5-oxa-2,8-dithia-(1,9)(3,5)-(1,2,4-triazola)-cyclotridecaphane 、 1,10-二溴癸烷 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 以11%的产率得到2,8-dithia-5-oxa-(1,9)(3,5)-di-(1,2,4-triazola)-cyclotricosanaphane
  参考文献：
  名称：

  Synthesis of Novel Cryptates Based on Triazole Motif: A Regioselective Approach

  摘要：

  [image omitted] Regioselective syntheses of cryptands were achieved via two different approaches, first by protection-deprotection and second by cyclization reactions between 1,-dihaloalkanes and the lariat amino triazolophanes. The syntheses of all triazolophanes and cryptands were carried out regioselectively, and the compounds were obtained in good yields. All compounds were studied and confirmed with different spectroscopic tools.

  DOI：

  10.1080/00397911.2010.493396
• 作为产物：
  描述：

  5-oxa-1(4),9(4)-di-t-butyl-2,8-dithia-(1,9)(3,5)-(1,2,4-triazola)cyclotridecaphan 在 盐酸 作用下， 以 水 为溶剂， 反应 0.25h， 以25%的产率得到5-oxa-2,8-dithia-(1,9)(3,5)-(1,2,4-triazola)-cyclotridecaphane
  参考文献：
  名称：

  Synthesis of Novel Cryptates Based on Triazole Motif: A Regioselective Approach

  摘要：

  [image omitted] Regioselective syntheses of cryptands were achieved via two different approaches, first by protection-deprotection and second by cyclization reactions between 1,-dihaloalkanes and the lariat amino triazolophanes. The syntheses of all triazolophanes and cryptands were carried out regioselectively, and the compounds were obtained in good yields. All compounds were studied and confirmed with different spectroscopic tools.

  DOI：

  10.1080/00397911.2010.493396