ethyl allyl 1,4-dihydro-2,6-dimethyl-4-<4-(4H-4-oxo-1-benzopyran-2-yl)phenyl>-3,5-pyridine dicarboxylate

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 黄酮类化合物
• 英文名称: ethyl allyl 1,4-dihydro-2,6-dimethyl-4-<4-(4H-4-oxo-1-benzopyran-2-yl)phenyl>-3,5-pyridine dicarboxylate
• 英文别名: 3-O-ethyl 5-O-prop-2-enyl 2,6-dimethyl-4-[4-(4-oxochromen-2-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
• 化学式: C₂₉H₂₇NO₆
• 分子量: 485.536
• InChiKey: AVOKFKCJEWVKOF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  36
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  90.9
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  乙酰乙酸烯丙酯 、 3-氨基巴豆酸乙酯 、 4'-Flavone carboxaldehyde 反应 2.0h， 以43.04%的产率得到ethyl allyl 1,4-dihydro-2,6-dimethyl-4-<4-(4H-4-oxo-1-benzopyran-2-yl)phenyl>-3,5-pyridine dicarboxylate
  参考文献：
  名称：

  The structure of ethyl allyl 1,4-dihydro-2,6-dimethyl-4-[4-(4H-4-oxo-1-benzopyran-2-yl)phenyl]-3,5-pyridine dicarboxylate

  摘要：

  The crystal and molecular structure of the title compound has been determined by direct methods, and refined to a final R of 0.070 for 1466 observed reflections. The compound crystallizes in space group P2(1)/n with cell dimensions a = 10.706(8), b = 21.127(11), c = 12.038(10)Angstrom, Z = 4.1,4-dihydropyridine ring adopts a boat shaped conformation. The flavon molecule is planar and it's phenyl ring is almost perpendicular to the 1,4-DHP. The C36 atom of the allyl group shows disorder.

  DOI：

  10.1007/bf01666964

文献信息

• The structure of ethyl allyl 1,4-dihydro-2,6-dimethyl-4-[4-(4H-4-oxo-1-benzopyran-2-yl)phenyl]-3,5-pyridine dicarboxylate
  作者：Engin Kendi、Süheyla Özbey、Meral Tunçbilek、Rahmiye Ertan、Hoong-Kun Fun、Boon-Chuan Yip

  DOI：10.1007/bf01666964

  日期：1994.11

  The crystal and molecular structure of the title compound has been determined by direct methods, and refined to a final R of 0.070 for 1466 observed reflections. The compound crystallizes in space group P2(1)/n with cell dimensions a = 10.706(8), b = 21.127(11), c = 12.038(10)Angstrom, Z = 4.1,4-dihydropyridine ring adopts a boat shaped conformation. The flavon molecule is planar and it's phenyl ring is almost perpendicular to the 1,4-DHP. The C36 atom of the allyl group shows disorder.