2-Tert-butyl-6-[2-[6-[2-[(3-tert-butyl-2-hydroxy-5-methoxyphenyl)methylideneamino]ethylsulfanyl]pyridazin-3-yl]sulfanylethyliminomethyl]-4-methoxyphenol | 1207671-17-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-Tert-butyl-6-[2-[6-[2-[(3-tert-butyl-2-hydroxy-5-methoxyphenyl)methylideneamino]ethylsulfanyl]pyridazin-3-yl]sulfanylethyliminomethyl]-4-methoxyphenol
• CAS: 1207671-17-7
• 化学式: C₃₂H₄₂N₄O₄S₂
• 分子量: 610.842
• InChiKey: PBRYSZYXCWREIY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.7
• 重原子数：
  42
• 可旋转键数：
  14
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  160
• 氢给体数：
  2
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  3,6-bis-((aminoethyl)thio)pyridazine 、 3-叔丁基-2-羟基-5-甲氧基苯甲醛 在 polyphosphate ester 作用下， 反应 0.28h， 以83%的产率得到2-Tert-butyl-6-[2-[6-[2-[(3-tert-butyl-2-hydroxy-5-methoxyphenyl)methylideneamino]ethylsulfanyl]pyridazin-3-yl]sulfanylethyliminomethyl]-4-methoxyphenol
  参考文献：
  名称：

  Pyridazine-based Schiff base ligands with N4OxS2 (x=2, 4) donor set atoms: Synthesis, characterization, spectral studies and 13C chemical shifts computed by the GIAO-DFT and CSGT-DFT methodologies

  摘要：

  Six pyridazine-based Schiff base ligands, H2Ln (n = 1-5) and H4L, with N4O2S2 and N4O4S2 donor set atoms, respectively, were prepared by condensation reaction of 3,6-bis-((2-aminoethyl)thio)pyridazine with various salicyladehyde derivatives in ethanol and under solvent-free polyphosphate ester catalyzed conditions. The acid-base properties of H2L2 and H2L3 in DMSO/water (1:1) Solution have been studied by spectrophotometric method at 25 degrees C. Optimized geometries of all compounds were also obtained at the B3LYP level of theory. Additionally, the C-13 Chemical shielding of gas phase H2L(1) and H2L2 were studied by the gauge independent atomic orbital (GIAO) and continuous set of gauge transformations (CSGT) methods at the level of density functional theory (DFT). The 6-311++G* basis set was utilized for all of the atoms. (C) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2009.09.053