当前位置: 首页 » 资料 » 化学物质数据库 » heptyl,(4S,5R)-4-(2,5-dimethoxyphenyl)-6-methylidene-2-oxo-1,,3-diazi

heptyl,(4S,5R)-4-(2,5-dimethoxyphenyl)-6-methylidene-2-oxo-1,,3-diazi

放大字体  缩小字体 更新日期:2018-11-22  浏览次数:0
摘 要: heptyl,(4S,5R)-4-(2,5-dimethoxyphenyl)-6-methylidene-2-oxo-1,,3-diazinane-5-carboxylate,Canonical SMILES: CCCCCCCOC(=O)C1C(NC(=O)NC1=C)C2=C(C=CC(=C2)OC)OC,Isomeric SMILES: CCCCCCCOC(=O)[C@@H]1[C@H](NC(=O)NC1=C)C2=C(C=CC(=C2)OC)OC,InChI: InChI=1/C21H
[Synonyms]

[Structure]
 heptyl,(4S,5R)-4-(2,5-dimethoxyphenyl)-6-methylidene-2-oxo-1,,3-diazi

[ Properties Computed from Structure]
Molecular Weight390.4733 [g/mol]
Molecular FormulaC21H30N2O5
XLogP3.8
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count11
Tautomer Count3
Exact Mass390.215472
MonoIsotopic Mass390.215472
Topological Polar Surface Area85.9
Heavy Atom Count28
Formal Charge0
Complexity539
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: heptyl
(4S,5R)-4-(2,5-dimethoxyphenyl)-6-methylidene-2-oxo-1,
3-diazinane-5-carboxylate
Canonical SMILES: CCCCCCCOC(=O)C1C(NC(=O)NC1=C)C2=C(C=CC(=C2)OC)OC
Isomeric SMILES: CCCCCCCOC(=O)[C@@H]1[C@H](NC(=O)NC1=C)C2=C(C=CC(=C2)OC)OC
InChI: InChI=1/C21H30N2O5/c1-5-6-7-8-9-12-28-20(24)18-14(2)22-21(25)23-19(18)
16-13-15(26-3)10-11-17(16)27-4/h10-11,13,18-19H,2,5-9,12H2,1,3-4H3,(H2,
22,23,25)/t18-,19+/m0/s1/f/h22-23H

 
本文导航:
  • (1) heptyl,(4S,5R)-4-(2,5-dimethoxyphenyl)-6-methylidene-2-oxo-1,,3-diazi
  • 下一篇:鳖甲
  • 上一篇:暂无
 
[ 资料搜索 ]  [ 加入收藏 ]  [ 告诉好友 ]  [ 打印本文 ]  [ 关闭窗口 ]

 

 
推荐图文
推荐资料
热门关注