2-amino-4-(2-methoxyphenyl)-7,7-dimethyl-3-nitro-4,6,7,8-tetrahydro-5H-chromen-5-one

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 2-amino-4-(2-methoxyphenyl)-7,7-dimethyl-3-nitro-4,6,7,8-tetrahydro-5H-chromen-5-one
• 英文别名: 2-amino-4-(2-methoxyphenyl)-7,7-dimethyl-3-nitro-6,8-dihydro-4H-chromen-5-one
• 化学式: C₁₈H₂₀N₂O₅
• 分子量: 344.367
• InChiKey: AGLZSGGEJLANCA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  25
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  107
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  (E)-3-(2-methoxyphenyl)-2-nitroprop-2-enenitrile 、 5,5-二甲基-1,3-环己二酮 以40%的产率得到
  参考文献：
  名称：

  METCHKOV T. D.; DEMIREVA Z. I.; PANAYOTOVA T. V., DOKL. BOLG. AN, 39,(1986) N 6, 51-53

  摘要：

  DOI：

文献信息

• 2-Amino-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile and 2-amino-4-(2-methoxyphenyl)-7,7-dimethyl-3-nitro-4,6,7,8-tetrahydro-5<i>H</i>-chromen-5-one hemihydrate
  作者：Vladimir N. Nesterov、Victor P. Kislyi、Joseph L. Sabutis、Volodymyr V. Nesterov、David J. Wiedenfeld、Victor V. Semenov

  DOI：10.1107/s0108270105037078

  日期：2005.12.15

  Calculations of the conformational preferences of the methoxyphenyl substituent with respect to the pyran ring have been carried out for the two title compounds, C19H20N2O3, (II), and C18H20N2O5 center dot 0.5H(2)O, (III). In both molecules, the heterocyclic ring adopts a flattened boat conformation and the fused cyclohexenone ring adopts a 'sofa' conformation. The dihedral angles between these two at fragments are 14.5 (1) and 9.3 (1)degrees in ( II) and ( III), respectively. In both molecules, the methoxy group of the pseudo-axial aryl substituent is syn with respect to the pyran ring. The dihedral angles between the 2-methoxyphenyl rings and the at parts of the pyran rings are 86.3 ( 1) and 87.0 ( 1)degrees, respectively. In the crystal structure of ( II), intermolecular N - H center dot center dot center dot N and N - H center dot center dot center dot O hydrogen bonds link molecules into a three-dimensional framework. In the crystal structure of ( III), a strong intramolecular N - H center dot center dot center dot O hydrogen bond links the at conjugated H - N - C C - N - O fragment into a six-membered ring. In ( III), the water molecule lies on a twofold axis and forms bifurcated O - H center dot center dot center dot O hydrogen bonds with the NO2 group of the molecule. Also in (III), hydrogen bonds link the organic and water molecules into infinite tapes along the c axis.
• METCHKOV T. D.; DEMIREVA Z. I.; PANAYOTOVA T. V., DOKL. BOLG. AN, 39,(1986) N 6, 51-53
  作者：METCHKOV T. D.、 DEMIREVA Z. I.、 PANAYOTOVA T. V.

  DOI：——

  日期：——