| 1526908-06-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• CAS: 1526908-06-4；1526908-07-5
• 化学式: C₆₁H₈₄N₂O₅
• 分子量: 925.348
• InChiKey: VHTGRCWLOVVOGV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  15.4
• 重原子数：
  68.0
• 可旋转键数：
  16.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  93.73
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  在 sodium tetrahydroborate 、 cobalt(II) chloride hexahydrate 作用下， 以 甲醇 、 氯仿 为溶剂， 反应 52.0h， 生成 1-[4-[[28,30-Dibutoxy-5,11,17,25-tetratert-butyl-27-[4-(propylcarbamoylamino)butoxy]-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-29-yl]oxy]butyl]-3-propylurea
  参考文献：
  名称：

  Bidentate Urea Derivatives ofp-tert-Butyldihomooxacalix[4]arene: Neutral Receptors for Anion Complexation

  摘要：

  Three new bidentate ureidodihomooxacalix[4]arene derivatives (phenyl 5a, n-propyl 5b, and tert-butyl 5c) were synthesized in four steps from the parent compound p-tert-butyldihomooxacalix[4]arene and obtained in the cone conformation, as shown by NMR studies. The binding ability of these neutral receptors toward spherical, linear, trigonal planar, and tetrahedrical anions was assessed by H-1 NMR and UV-vis titrations. The structures and complexation energies of some complexes were also studied by DFT methods. The data showed that the association constants are strongly dependent on the nature of the substituent (aryl/alkyl) at the urea moiety. In general, for all the receptors, the association constants decrease with decrease of anion basicity. Ph-urea 5a is the best anion receptor, showing the strongest complexation for F- (log K-assoc = 3.10 in CDCl3) and also high binding affinity for the carboxylates AcO- and BzO(-). Similar results were obtained by UV-vis studies and were also corroborated by DFT calculations.

  DOI：

  10.1021/jo4026012
• 作为产物：
  描述：

  4-叔丁基二高氧杯[4]芳烃 在 sodium hydride 、 potassium carbonate 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 、 乙腈 、 mineral oil 为溶剂， 反应 159.0h， 生成
  参考文献：
  名称：

  Bidentate Urea Derivatives ofp-tert-Butyldihomooxacalix[4]arene: Neutral Receptors for Anion Complexation

  摘要：

  Three new bidentate ureidodihomooxacalix[4]arene derivatives (phenyl 5a, n-propyl 5b, and tert-butyl 5c) were synthesized in four steps from the parent compound p-tert-butyldihomooxacalix[4]arene and obtained in the cone conformation, as shown by NMR studies. The binding ability of these neutral receptors toward spherical, linear, trigonal planar, and tetrahedrical anions was assessed by H-1 NMR and UV-vis titrations. The structures and complexation energies of some complexes were also studied by DFT methods. The data showed that the association constants are strongly dependent on the nature of the substituent (aryl/alkyl) at the urea moiety. In general, for all the receptors, the association constants decrease with decrease of anion basicity. Ph-urea 5a is the best anion receptor, showing the strongest complexation for F- (log K-assoc = 3.10 in CDCl3) and also high binding affinity for the carboxylates AcO- and BzO(-). Similar results were obtained by UV-vis studies and were also corroborated by DFT calculations.

  DOI：

  10.1021/jo4026012