N-(1,1-dimethyl-2-hydroxyethyl)-4-hydroxybenzamide | 876746-96-2

• 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-(1,1-dimethyl-2-hydroxyethyl)-4-hydroxybenzamide
• 英文别名: 4-Hydroxy-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
• CAS: 876746-96-2
• 化学式: C₁₁H₁₅NO₃
• mdl: MFCD12178484
• 分子量: 209.245
• InChiKey: NRKCAWDLDGCAOJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.363
• 拓扑面积：
  69.6
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  N-(1,1-dimethyl-2-hydroxyethyl)-4-hydroxybenzamide 在 氯化亚砜 、 碳酸氢钠 作用下， 以 二氯甲烷 、 水 为溶剂， 反应 48.0h， 以8.02 g的产率得到2-(4-hydroxyphenyl)-4,4-dimethyl-2-oxazoline
  参考文献：
  名称：

  2-(4-Hydroxyphenyl)-4,4-dimethyl-2-oxazoline: X-ray and density functional theory study

  摘要：

  In the crystal structure of the title compound, C11H13NO2, there are strong intermolecular O-H center dot center dot center dot N hydrogen bonds which, together with weak intramolecular C-H center dot center dot center dot O hydrogen bonds, lead to the formation of infinite chains of molecules, held together by weak intermolecular C-H center dot center dot center dot O hydrogen bonds. A theoretical investigation of the hydrogen bonding, based on density functional theory (DFT) employing periodic boundary conditions, is in agreement with the experimental data. The cluster approach shows that the influence of the crystal field and of hydrogen-bond formation are responsible for the deformation of the 2-oxazoline ring, which is not planar and adopts a T-4(3) (T-C3(C2)) conformation.

  DOI：

  10.1107/s0108270106019238
• 作为产物：
  描述：

  2-氨基-2-甲基-1-丙醇 、 对羟基苯甲酸甲酯 反应 6.0h， 生成 N-(1,1-dimethyl-2-hydroxyethyl)-4-hydroxybenzamide
  参考文献：
  名称：

  2-(4-Hydroxyphenyl)-4,4-dimethyl-2-oxazoline: X-ray and density functional theory study

  摘要：

  In the crystal structure of the title compound, C11H13NO2, there are strong intermolecular O-H center dot center dot center dot N hydrogen bonds which, together with weak intramolecular C-H center dot center dot center dot O hydrogen bonds, lead to the formation of infinite chains of molecules, held together by weak intermolecular C-H center dot center dot center dot O hydrogen bonds. A theoretical investigation of the hydrogen bonding, based on density functional theory (DFT) employing periodic boundary conditions, is in agreement with the experimental data. The cluster approach shows that the influence of the crystal field and of hydrogen-bond formation are responsible for the deformation of the 2-oxazoline ring, which is not planar and adopts a T-4(3) (T-C3(C2)) conformation.

  DOI：

  10.1107/s0108270106019238

文献信息

• 2-(4-Hydroxyphenyl)-4,4-dimethyl-2-oxazoline: X-ray and density functional theory study
  作者：Vratislav Langer、Dalma Gyepesová、Eva Scholtzová、Jozef Lustoň、Juraj Kronek、Miroslav Koóš

  DOI：10.1107/s0108270106019238

  日期：2006.7.15

  In the crystal structure of the title compound, C11H13NO2, there are strong intermolecular O-H center dot center dot center dot N hydrogen bonds which, together with weak intramolecular C-H center dot center dot center dot O hydrogen bonds, lead to the formation of infinite chains of molecules, held together by weak intermolecular C-H center dot center dot center dot O hydrogen bonds. A theoretical investigation of the hydrogen bonding, based on density functional theory (DFT) employing periodic boundary conditions, is in agreement with the experimental data. The cluster approach shows that the influence of the crystal field and of hydrogen-bond formation are responsible for the deformation of the 2-oxazoline ring, which is not planar and adopts a T-4(3) (T-C3(C2)) conformation.