当前位置: 首页 » 资料 » 化学物质数据库 » ZINC02977112,,, :Molecular Weight454.53864 [g/mol]Molecular FormulaC

ZINC02977112,,, :Molecular Weight454.53864 [g/mol]Molecular FormulaC

放大字体  缩小字体 更新日期:2018-11-22  浏览次数:3
摘 要:ZINC02977112,,, :Molecular Weight454.53864 [g/mol]Molecular FormulaC24H26N2O5SXLogP4H-Bond Donor2H-Bond Acceptor5Rotatable Bond Count9Tautomer Count5Exact Mass454.156243MonoIsotopic Mass454.156243Topological Polar Surface Area85.9Heavy Atom Count32
[Synonyms]
ZINC02977112


Properties Computed from Structure:Molecular Weight454.53864 [g/mol]Molecular FormulaC24H26N2O5SXLogP4H-Bond Donor2H-Bond Acceptor5Rotatable Bond Count9Tautomer Count5Exact Mass454.156243MonoIsotopic Mass454.156243Topological Polar Surface Area85.9Heavy Atom Count32Formal Charge0Complexity691Isotope Atom Count0Defined Atom StereoCenter Count1Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 5-[[4-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-methoxyphenyl]
methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
Canonical SMILES: CCC(C)C1=CC=CC=C1OCCOC2=C(C=C(C=C2)C=C3C(=O)NC(=S)NC3=O)OC
Isomeric SMILES: CC[C@H](C)C1=CC=CC=C1OCCOC2=C(C=C(C=C2)C=C3C(=O)NC(=S)NC3=O)OC
InChI: InChI=1/C24H26N2O5S/c1-4-15(2)17-7-5-6-8-19(17)30-11-12-31-20-10-9-16
(14-21(20)29-3)13-18-22(27)25-24(32)26-23(18)28/h5-10,13-15H,4,11-12H2,
1-3H3,(H2,25,26,27,28,32)/t15-/m0/s1/f/h25-26H


Compound Info:CID: 2277576  Create Date: 2005-07-15
Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 160 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 29778461 - External ID: 1702280
   ZINC ( 1 )
SID: 2688995 - External ID: ZINC02977112

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2688995 - External ID: ZINC02977112

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2277576Molecular Weight454.53864 [g/mol]Molecular FormulaC24H26N2O5SXLogP4H-Bond Donor2H-Bond Acceptor5  Links
Chemical Structure Search

 Write to Helpdesk | Disclaimer | Privacy statement | Accessibility var gaJsHost = (("https:" == document.location.protocol) ? "https://www." : "http://www."); document.write(unescape("%3Cscript src='" + gaJsHost + "ncbi.nlm.nih.gov/Structure/ga.js' type='text/javascript'%3E%3C/script%3E"));var pageTracker = _gat._getTracker("UA-4307947-1"); pageTracker._initData(); pageTracker._trackPageview();
[Structure]
ZINC02977112,,,   :Molecular Weight454.53864 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight454.53864 [g/mol]
Molecular FormulaC24H26N2O5S
XLogP4
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count9
Tautomer Count5
Exact Mass454.156243
MonoIsotopic Mass454.156243
Topological Polar Surface Area85.9
Heavy Atom Count32
Formal Charge0
Complexity691
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 5-[[4-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-methoxyphenyl]
methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
Canonical SMILES: CCC(C)C1=CC=CC=C1OCCOC2=C(C=C(C=C2)C=C3C(=O)NC(=S)NC3=O)OC
Isomeric SMILES: CC[C@H](C)C1=CC=CC=C1OCCOC2=C(C=C(C=C2)C=C3C(=O)NC(=S)NC3=O)OC
InChI: InChI=1/C24H26N2O5S/c1-4-15(2)17-7-5-6-8-19(17)30-11-12-31-20-10-9-16
(14-21(20)29-3)13-18-22(27)25-24(32)26-23(18)28/h5-10,13-15H,4,11-12H2,
1-3H3,(H2,25,26,27,28,32)/t15-/m0/s1/f/h25-26H

 
本文导航:
  • (1) ZINC02977112,,, :Molecular Weight454.53864 [g/mol]Molecular FormulaC
  • 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