(S)-3-methyl-2,3-dihydrobenzofuran-7-carboxylic acid [2-(3-formyl-2-hydroxybenzoylamino)-4,5-dihexylphenyl]amide | 916485-40-0

• 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: (S)-3-methyl-2,3-dihydrobenzofuran-7-carboxylic acid [2-(3-formyl-2-hydroxybenzoylamino)-4,5-dihexylphenyl]amide
• CAS: 916485-40-0
• 化学式: C₃₆H₄₄N₂O₅
• 分子量: 584.756
• InChiKey: IGQPSYMXIQIFAM-XMMPIXPASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.45
• 重原子数：
  43.0
• 可旋转键数：
  15.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  104.73
• 氢给体数：
  3.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  (S)-3-methyl-2,3-dihydrobenzofuran-7-carboxylic acid [2-(3-formyl-2-hydroxybenzoylamino)-4,5-dihexylphenyl]amide 、 邻苯二胺 以 乙醇 为溶剂， 反应 4.0h， 生成
  参考文献：
  名称：

  Control of Absolute Helicity in Single-Stranded Abiotic Metallofoldamers

  摘要：

  Described is the design, synthesis, and characterization of abiotic, single-stranded metallofoldamers that adopt helical secondary structures upon metal complexation. The absolute helicity is determined by stereocenters at the ends of the structures and is enforced by the steric influence and hydrogen bonding ability of esters in the backbone of the foldamer. Folding of the structures is characterized in the solid state by X-ray crystallography and in solution by specific rotation, CD spectroscopy, and NMR spectroscopy.

  DOI：

  10.1021/ja065721y
• 作为产物：
  描述：

  benzofuran-7-carboxylic acid {4,5-dihexyl-2-[(3(S)-methyl-2,3-dihydrobenzofuran-7-carbonyl)amino]phenyl}amide 在 臭氧 、 二甲基硫 、 碳酸氢钠 作用下， 以 二氯甲烷 、 乙醇 为溶剂， 反应 3.0h， 生成 (S)-3-methyl-2,3-dihydrobenzofuran-7-carboxylic acid [2-(3-formyl-2-hydroxybenzoylamino)-4,5-dihexylphenyl]amide
  参考文献：
  名称：

  Control of Absolute Helicity in Single-Stranded Abiotic Metallofoldamers

  摘要：

  Described is the design, synthesis, and characterization of abiotic, single-stranded metallofoldamers that adopt helical secondary structures upon metal complexation. The absolute helicity is determined by stereocenters at the ends of the structures and is enforced by the steric influence and hydrogen bonding ability of esters in the backbone of the foldamer. Folding of the structures is characterized in the solid state by X-ray crystallography and in solution by specific rotation, CD spectroscopy, and NMR spectroscopy.

  DOI：

  10.1021/ja065721y