2-(3,3-dimethyl-2-methylideneindol-1-yl)-1-(1,4,7,10,13,16-hexaoxa-19-azacyclohenicos-19-yl)ethanone | 130469-29-3

• 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: 2-(3,3-dimethyl-2-methylideneindol-1-yl)-1-(1,4,7,10,13,16-hexaoxa-19-azacyclohenicos-19-yl)ethanone
• CAS: 130469-29-3
• 化学式: C₂₇H₄₂N₂O₇
• 分子量: 506.64
• InChiKey: MJIYJTFGBAZZKL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.24
• 重原子数：
  36.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  78.93
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  2-(3,3-dimethyl-2-methylideneindol-1-yl)-1-(1,4,7,10,13,16-hexaoxa-19-azacyclohenicos-19-yl)ethanone 、 1-亚硝基-2-萘酚 以 乙醇 为溶剂， 以45%的产率得到2-(3',3'-Dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)-1-(1,4,7,10,13,16-hexaoxa-19-azacyclohenicos-19-yl)ethanone
  参考文献：
  名称：

  Alkali-metal cation recognition induced isomerization of spirobenzopyrans and spironaphthoxazins possessing a crown ring as a recognition site: multifunctional artificial receptors

  摘要：

  Spirobenzopyrans and spironaphthoxazins possessing a monoaza-crown ring were synthesized. Isomerization of these compounds to the open colored merocyanines was induced by recognition of alkali-metal cations and the selectivity of the coloration was found to be governed by several factors: (1) the size of the crown ring, (2) the position of recognition, (3) electric properties of both the complexed cations and the merocyanine dipoles, and (4) the length of the alkyl chains connecting the spirobenzopyran units and the crown units. The spirobenzopyrans represent rationally designed multifunctional artificial receptors for alkali-metal cations.

  DOI：

  10.1021/jo00046a019
• 作为产物：
  描述：

  2,3,3-三甲基-3H-吲哚 、 2-Chloro-1-(1,4,7,10,13,16-hexaoxa-19-aza-cyclohenicos-19-yl)-ethanone 在 sodium hydroxide 、 sodium iodide 作用下， 生成 2-(3,3-dimethyl-2-methylideneindol-1-yl)-1-(1,4,7,10,13,16-hexaoxa-19-azacyclohenicos-19-yl)ethanone
  参考文献：
  名称：

  碱金属识别诱导螺吡喃异构化

  摘要：

  我们在此报告了对带有单氮杂冠环 (1) 作为识别位点的螺吡喃 4 获得的初步结果，通过识别碱金属阳离子诱导其异构化为有色部花青 (2)。这种新型的发色离子团在概念上与迄今为止合成的冠醚染料不同，因为在后一种情况下，发色团的吸收带仅因阳离子的络合而移动

  DOI：

  10.1021/ja00180a051

文献信息

• INOUYE, MASAHIKO;UENO, MASARU;KITAO, TEIJIRO;TSUCHIYA, KIKUO, J. AMER. CHEM. SOC., 112,(1990) N4, C. 8977-8979
  作者：INOUYE, MASAHIKO、UENO, MASARU、KITAO, TEIJIRO、TSUCHIYA, KIKUO

  DOI：——

  日期：——