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ZINC01943804,,, :Molecular Weight402.48554 [g/mol]Molecular FormulaC

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摘 要:ZINC01943804,,, :Molecular Weight402.48554 [g/mol]Molecular FormulaC25H26N2O3XLogP5H-Bond Donor2H-Bond Acceptor3Rotatable Bond Count7Tautomer Count4Exact Mass402.194343MonoIsotopic Mass402.194343Topological Polar Surface Area67.4Heavy Atom Count30F
[Synonyms]
ZINC01943804


Properties Computed from Structure:Molecular Weight402.48554 [g/mol]Molecular FormulaC25H26N2O3XLogP5H-Bond Donor2H-Bond Acceptor3Rotatable Bond Count7Tautomer Count4Exact Mass402.194343MonoIsotopic Mass402.194343Topological Polar Surface Area67.4Heavy Atom Count30Formal Charge0Complexity559Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 4-[2-[(2,5-dimethylphenyl)amino]-2-oxoethoxy]-N-(2-ethylphenyl)benzamide
Canonical SMILES: CCC1=CC=CC=C1NC(=O)C2=CC=C(C=C2)OCC(=O)NC3=C(C=CC(=C3)C)C
InChI: InChI=1/C25H26N2O3/c1-4-19-7-5-6-8-22(19)27-25(29)20-11-13-21(14-12-20)
30-16-24(28)26-23-15-17(2)9-10-18(23)3/h5-15H,4,16H2,1-3H3,(H,26,28)(H,
27,29)/f/h26-27H


Compound Info:CID: 1670068  Create Date: 2005-07-12

Similar Compounds: 2021 Links


Substance Info:Substances: 3 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 30025634 - External ID: 1331254
   ZINC ( 1 )
SID: 2057947 - External ID: ZINC01943804

Theoretical Properties: 2 Links
   ChemDB ( 1 )
SID: 4674699 - External ID: 6876153
   ZINC ( 1 )
SID: 2057947 - External ID: ZINC01943804

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID1670068Molecular Weight402.48554 [g/mol]Molecular FormulaC25H26N2O3XLogP5H-Bond Donor2H-Bond Acceptor3  Links
Chemical Structure Search

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[Structure]
ZINC01943804,,,   :Molecular Weight402.48554 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight402.48554 [g/mol]
Molecular FormulaC25H26N2O3
XLogP5
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count7
Tautomer Count4
Exact Mass402.194343
MonoIsotopic Mass402.194343
Topological Polar Surface Area67.4
Heavy Atom Count30
Formal Charge0
Complexity559
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 4-[2-[(2,5-dimethylphenyl)amino]-2-oxoethoxy]-N-(2-ethylphenyl)benzamide
Canonical SMILES: CCC1=CC=CC=C1NC(=O)C2=CC=C(C=C2)OCC(=O)NC3=C(C=CC(=C3)C)C
InChI: InChI=1/C25H26N2O3/c1-4-19-7-5-6-8-22(19)27-25(29)20-11-13-21(14-12-20)
30-16-24(28)26-23-15-17(2)9-10-18(23)3/h5-15H,4,16H2,1-3H3,(H,26,28)(H,
27,29)/f/h26-27H

 
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