当前位置: 首页 » 资料 » 化学物质数据库 » STK098332,ZINC00853249, (5Z)-5-[(2,,5-dimethyl-1-phenylpyrrol-3-yl)met

STK098332,ZINC00853249, (5Z)-5-[(2,,5-dimethyl-1-phenylpyrrol-3-yl)met

放大字体  缩小字体 更新日期:2018-11-26  浏览次数:2
摘 要:STK098332,ZINC00853249, (5Z)-5-[(2,,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-(4-fluorophenyl)-1,,3-diazinane-2,4,6-trione,Canonical SMILES: CC1=CC(=C(N1C2=CC=CC=C2)C)C=C3C(=O)NC(=O)N(C3=O)C4=CC=C(C=C4)F,Isomeric SMILES: CC1=CC(=C(N1C2=CC=CC=C2)C
[Synonyms]
STK098332
ZINC00853249

[Structure]
STK098332,ZINC00853249, (5Z)-5-[(2,,5-dimethyl-1-phenylpyrrol-3-yl)met

[ Properties Computed from Structure]
Molecular Weight403.405723 [g/mol]
Molecular FormulaC23H18FN3O3
XLogP3.6
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count3
Tautomer Count3
Exact Mass403.13322
MonoIsotopic Mass403.13322
Topological Polar Surface Area71.4
Heavy Atom Count30
Formal Charge0
Complexity725
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (5Z)-5-[(2,
5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-(4-fluorophenyl)-1,
3-diazinane-2,4,6-trione
Canonical SMILES: CC1=CC(=C(N1C2=CC=CC=C2)C)C=C3C(=O)NC(=O)N(C3=O)C4=CC=C(C=C4)F
Isomeric SMILES: CC1=CC(=C(N1C2=CC=CC=C2)C)\C=C/3\C(=O)NC(=O)N(C3=O)C4=CC=C(C=C4)F
InChI: InChI=1/C23H18FN3O3/c1-14-12-16(15(2)26(14)18-6-4-3-5-7-18)13-20-21(28)
25-23(30)27(22(20)29)19-10-8-17(24)9-11-19/h3-13H,1-2H3,(H,25,28,
30)/b20-13-/f/h25H

 
本文导航:
  • (1) STK098332,ZINC00853249, (5Z)-5-[(2,,5-dimethyl-1-phenylpyrrol-3-yl)met
  • 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