5-Oxo-[1,4]oxazepane-3-carboxylic acid ethyl ester | 384330-34-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 5-Oxo-[1,4]oxazepane-3-carboxylic acid ethyl ester
• 英文别名: Ethyl 5-oxo-1,4-oxazepane-3-carboxylate
• CAS: 384330-34-1
• 化学式: C₈H₁₃NO₄
• 分子量: 187.196
• InChiKey: XSVLYVHDNKTBKD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.6
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  64.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  5-Oxo-[1,4]oxazepane-3-carboxylic acid ethyl ester 在 氯化铵 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 反应 36.0h， 生成 5-Imino-[1,4]oxazepane-3-carboxylic acid ethyl ester
  参考文献：
  名称：

  Selective heterocyclic amidine inhibitors of human inducible nitric oxide synthase

  摘要：

  The potency and selectivity of a series of 5-hetero-2-iminohexahydroazepines were examined as inhibitors or the three human NOS isoforms. The effect or ring substitution of the 5-carbon for a heteroatom is presented. Potencies (IC50's) for these inhibitors are in the low micromolar range for hi-NOS with some examples exhibiting a 500x selectivity versus hec-NOS. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00523-6
• 作为产物：
  描述：

  4-[(E)-Hydroxyimino]-tetrahydro-pyran-3-carboxylic acid ethyl ester 在 sodium hydroxide 、 苯磺酰氯 作用下， 以 丙酮 为溶剂， 反应 18.0h， 生成 5-Oxo-[1,4]oxazepane-6-carboxylic acid ethyl ester 、 5-Oxo-[1,4]oxazepane-3-carboxylic acid ethyl ester
  参考文献：
  名称：

  Selective heterocyclic amidine inhibitors of human inducible nitric oxide synthase

  摘要：

  The potency and selectivity of a series of 5-hetero-2-iminohexahydroazepines were examined as inhibitors or the three human NOS isoforms. The effect or ring substitution of the 5-carbon for a heteroatom is presented. Potencies (IC50's) for these inhibitors are in the low micromolar range for hi-NOS with some examples exhibiting a 500x selectivity versus hec-NOS. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00523-6