N-benzyl-2-chloro-N-methoxyacetamide | 884845-72-1

• 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: N-benzyl-2-chloro-N-methoxyacetamide
• CAS: 884845-72-1
• 化学式: C₁₀H₁₂ClNO₂
• 分子量: 213.664
• InChiKey: SVXPJOWTDYEWEB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  29.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  N-benzyl-2-chloro-N-methoxyacetamide 在 bis-triphenylphosphine-palladium(II) chloride 、 potassium carbonate 、 三乙胺 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 生成 (E)-N-benzyl-N-methoxy-3-(2,6,6-trimethylcyclohex-1-en-1-yl)acrylamide
  参考文献：
  名称：

  Accurate Measurements of ¹³C−¹³C J-Couplings in the Rhodopsin Chromophore by Double-Quantum Solid-State NMR Spectroscopy

  摘要：

  A new double-quantum solid-state NMR pulse sequence is presented and used to measure one-bond 13C-13C J-couplings in a set of 13C2-labeled rhodopsin isotopomers. The measured J-couplings reveal a perturbation of the electronic structure at the terminus of the conjugated chain but show no evidence for protein-induced electronic perturbation near the C11-C12 isomerization site. This work establishes NMR methodology for measuring accurate 1JCC values in noncrystalline macromolecules and shows that the measured J-couplings may reveal local electronic perturbations of mechanistic significance.

  DOI：

  10.1021/ja0581604
• 作为产物：
  描述：

  N-benzyl-N-methoxyamine 、 氯乙酰氯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 以68%的产率得到N-benzyl-2-chloro-N-methoxyacetamide
  参考文献：
  名称：

  Accurate Measurements of ¹³C−¹³C J-Couplings in the Rhodopsin Chromophore by Double-Quantum Solid-State NMR Spectroscopy

  摘要：

  A new double-quantum solid-state NMR pulse sequence is presented and used to measure one-bond 13C-13C J-couplings in a set of 13C2-labeled rhodopsin isotopomers. The measured J-couplings reveal a perturbation of the electronic structure at the terminus of the conjugated chain but show no evidence for protein-induced electronic perturbation near the C11-C12 isomerization site. This work establishes NMR methodology for measuring accurate 1JCC values in noncrystalline macromolecules and shows that the measured J-couplings may reveal local electronic perturbations of mechanistic significance.

  DOI：

  10.1021/ja0581604