当前位置: 首页 » 资料 » 化学物质数据库 » ZINC03167014,,, :Molecular Weight457.49952 [g/mol]Molecular FormulaC

ZINC03167014,,, :Molecular Weight457.49952 [g/mol]Molecular FormulaC

放大字体  缩小字体 更新日期:2018-11-22  浏览次数:0
摘 要:ZINC03167014,,, :Molecular Weight457.49952 [g/mol]Molecular FormulaC22H23N3O6SXLogP1.7H-Bond Donor1H-Bond Acceptor7Rotatable Bond Count4Tautomer Count4Exact Mass457.130756MonoIsotopic Mass457.130756Topological Polar Surface Area113Heavy Atom Count3
[Synonyms]
ZINC03167014


Properties Computed from Structure:Molecular Weight457.49952 [g/mol]Molecular FormulaC22H23N3O6SXLogP1.7H-Bond Donor1H-Bond Acceptor7Rotatable Bond Count4Tautomer Count4Exact Mass457.130756MonoIsotopic Mass457.130756Topological Polar Surface Area113Heavy Atom Count32Formal Charge0Complexity853Isotope Atom Count0Defined Atom StereoCenter Count2Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(2-methyl-1,
3-dioxoisoindol-5-yl)benzamide
Canonical SMILES: CC1CN(CC(O1)C)S(=O)(=O)C2=CC=C(C=C2)C(=O)NC3=CC4=C(C=C3)C(=O)N(C4=O)C
Isomeric SMILES: C[C@H]1CN(C[C@@H](O1)C)S(=O)(=O)C2=CC=C(C=C2)C(=O)NC3=CC4=C(C=C3)C(=O)N
(C4=O)C
InChI: InChI=1/C22H23N3O6S/c1-13-11-25(12-14(2)31-13)32(29,
30)17-7-4-15(5-8-17)20(26)23-16-6-9-18-19(10-16)22(28)24(3)21(18)27/h4-
10,13-14H,11-12H2,1-3H3,(H,23,26)/t13-,14-/m0/s1/f/h23H


Compound Info:CID: 2308379  Create Date: 2005-07-15
Related Compounds:
Same, Connectivity: 4 Links

Similar Compounds: 94 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 29995313 - External ID: 1725882
   ZINC ( 1 )
SID: 2721797 - External ID: ZINC03167014

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2721797 - External ID: ZINC03167014

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2308379Molecular Weight457.49952 [g/mol]Molecular FormulaC22H23N3O6SXLogP1.7H-Bond Donor1H-Bond Acceptor7  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]
ZINC03167014,,,   :Molecular Weight457.49952 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight457.49952 [g/mol]
Molecular FormulaC22H23N3O6S
XLogP1.7
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count4
Tautomer Count4
Exact Mass457.130756
MonoIsotopic Mass457.130756
Topological Polar Surface Area113
Heavy Atom Count32
Formal Charge0
Complexity853
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: 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(2-methyl-1,
3-dioxoisoindol-5-yl)benzamide
Canonical SMILES: CC1CN(CC(O1)C)S(=O)(=O)C2=CC=C(C=C2)C(=O)NC3=CC4=C(C=C3)C(=O)N(C4=O)C
Isomeric SMILES: C[C@H]1CN(C[C@@H](O1)C)S(=O)(=O)C2=CC=C(C=C2)C(=O)NC3=CC4=C(C=C3)C(=O)N
(C4=O)C
InChI: InChI=1/C22H23N3O6S/c1-13-11-25(12-14(2)31-13)32(29,
30)17-7-4-15(5-8-17)20(26)23-16-6-9-18-19(10-16)22(28)24(3)21(18)27/h4-
10,13-14H,11-12H2,1-3H3,(H,23,26)/t13-,14-/m0/s1/f/h23H

 
本文导航:
  • (1) ZINC03167014,,, :Molecular Weight457.49952 [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