Jg05oct12 | 109182-14-1

• 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: Jg05oct12
• 英文别名: lithium;oxolane;phenyl(propan-2-yl)azanide
• CAS: 109182-14-1
• 化学式: C₂₁H₃₆LiNO₃
• 分子量: 357.463
• InChiKey: RLDSXHJQMOPAGR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.49
• 重原子数：
  26
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  28.7
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  四氢呋喃 、 正丁基锂 、 N-异丙基苯胺 以 正庚烷 为溶剂， 反应 0.08h， 生成 Jg05oct12
  参考文献：
  名称：

  Structures of Lithium N-Monosubstituted Anilides: Trisolvated Monomer to Tetrasolvated Dimer

  摘要：

  Crystal structure determination of lithiated N-methylaniline with a variety of ligands, including tetrahydrofuran, methyltetrahydrofuran, trans-2,5-dimethyltetrahydrofuran, dimethoxyethane, tetrahydropyran and N,N-diethylpropionamide, reveals a common Li-N-Li-N four-membered-ring dimeric structure motif. A progression of solvation from tetrasolvated dimer (PhNMeLi center dot S-2)(2) through trisolvated dimer to disolvated dimer (PhNMeLi center dot S)(2) was observed by increasing the steric hindrance of the ligand. Solid-state structures of several other lithium N-alkylanilides solvated by tetrahydrofuan are also reported. When the methyl group of N-methylaniline is replaced by an isopropyl or a phenyl group, trisolvated monomers are formed instead of dimers. Interestingly, the solid-state structure of lithiated N-isobutylaniline in tetrahydrofuran is a trisolvated dimer while that of lithium N-neopentylanilide is a disolvated dimer.

  DOI：

  10.1021/jo402498z