5-Isocyanato-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene | 496067-40-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 5-Isocyanato-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
• 英文别名: 5-isocyanato-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
• CAS: 496067-40-4
• 化学式: C₄₁H₄₇NO₅
• 分子量: 633.828
• InChiKey: XCJMSKHCHRRLPG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.9
• 重原子数：
  47
• 可旋转键数：
  13
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  66.4
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  5-amino-25,26,27,28-tetrapropoxycalix[4]arene 、 5-Isocyanato-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene 以 二氯甲烷 为溶剂， 反应 1.0h， 以61%的产率得到1,3-Bis(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)urea
  参考文献：
  名称：

  Novel biscalix[4]arene-based anion receptors

  摘要：

  Novel biscalix[4]arene derivatives where two calixarene units are connected via one or two ureido bridges on the upper rim has been prepared. These compounds represent well preorganised cavities with interesting complexation abilities towards anions. The structure of bis-ureido derivative was proved by X-ray crystallography. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(02)00799-8
• 作为产物：
  描述：

  25,26,27,28-tetrapropyloxycalix[4]arene 在 硝酸 、 tin(ll) chloride 作用下， 以 乙醇 、 二氯甲烷 、 溶剂黄146 、 甲苯 为溶剂， 反应 2.0h， 生成 5-Isocyanato-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
  参考文献：
  名称：

  Novel biscalix[4]arene-based anion receptors

  摘要：

  Novel biscalix[4]arene derivatives where two calixarene units are connected via one or two ureido bridges on the upper rim has been prepared. These compounds represent well preorganised cavities with interesting complexation abilities towards anions. The structure of bis-ureido derivative was proved by X-ray crystallography. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(02)00799-8