22-methyl-8,11,14-trioxa-22,24,25-triazatetracyclo[19.3.1.0(2,7).0(15,20)]pentacosa-2,4,6,15(20),16,18-hexaene-23-thione | 1313893-12-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 22-methyl-8,11,14-trioxa-22,24,25-triazatetracyclo[19.3.1.0(2,7).0(15,20)]pentacosa-2,4,6,15(20),16,18-hexaene-23-thione
• CAS: 1313893-12-7
• 化学式: C₂₀H₂₃N₃O₃S
• 分子量: 385.487
• InChiKey: VHHPLRAACDGUIC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.58
• 重原子数：
  27.0
• 可旋转键数：
  0.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  54.99
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  1,5-bis(benzaldehydeoxy)-3-oxopentane 、 N-甲硫脲 在 ammonium acetate 、 溶剂黄146 作用下， 以 乙醇 为溶剂， 反应 13.0h， 以73%的产率得到22-methyl-8,11,14-trioxa-22,24,25-triazatetracyclo[19.3.1.0(2,7).0(15,20)]pentacosa-2,4,6,15(20),16,18-hexaene-23-thione
  参考文献：
  名称：

  Synthesis and molecular structures of dibenzo(perhydrotriazino)aza-14-crown-4 ethers

  摘要：

  By triple condensation of thiourea or guanidine with 1,omega-bis(2-formylphenoxy)-3-oxapentane and ammonium acetate first representatives of the new class of ethers bis(benzo)aza-14-crown-4 were obtained in 28-73% yield that included as a subunit a symm-perhydrotriazine ring. This reaction also proceeds readily with N-monomethyl- and N-monopropenyl-substituted thioureas affording the corresponding derivatives of triazinoazacrown ether. At the same time urea in the similar condensation does not form the expected perhydrotriazinoazacrown ether. The molecular structure of one perhydroazacrown ether as a complex with a chloroform molecule was established by XRD analysis.

  DOI：

  10.1134/s1070428011050174

文献信息

• Synthesis and molecular structures of dibenzo(perhydrotriazino)aza-14-crown-4 ethers
  作者：Chyong Khong Khieu、A. T. Soldatenkov、An’ Le Tuan、A. N. Levov、A. F. Smol’yakov、V. N. Khrustalev、M. Yu. Antipin

  DOI：10.1134/s1070428011050174

  日期：2011.5

  By triple condensation of thiourea or guanidine with 1,omega-bis(2-formylphenoxy)-3-oxapentane and ammonium acetate first representatives of the new class of ethers bis(benzo)aza-14-crown-4 were obtained in 28-73% yield that included as a subunit a symm-perhydrotriazine ring. This reaction also proceeds readily with N-monomethyl- and N-monopropenyl-substituted thioureas affording the corresponding derivatives of triazinoazacrown ether. At the same time urea in the similar condensation does not form the expected perhydrotriazinoazacrown ether. The molecular structure of one perhydroazacrown ether as a complex with a chloroform molecule was established by XRD analysis.