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ASN 04570748,,, :Molecular Weight538.5904 [g/mol]Molecular FormulaC3

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摘 要:ASN 04570748,,, :Molecular Weight538.5904 [g/mol]Molecular FormulaC32H30N2O6XLogP4.9H-Bond Donor1H-Bond Acceptor6Rotatable Bond Count9Tautomer Count2Exact Mass538.210387MonoIsotopic Mass538.210387Topological Polar Surface Area86.3Heavy Atom Count40
[Synonyms]
ASN 04570748


Properties Computed from Structure:Molecular Weight538.5904 [g/mol]Molecular FormulaC32H30N2O6XLogP4.9H-Bond Donor1H-Bond Acceptor6Rotatable Bond Count9Tautomer Count2Exact Mass538.210387MonoIsotopic Mass538.210387Topological Polar Surface Area86.3Heavy Atom Count40Formal Charge0Complexity803Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count2Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: N-[1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-
phenyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide
Canonical SMILES: COC1=CC=C(C=C1)CNC(=O)C(C2=CC=C(C=C2)OC)N(C3=CC=CC=C3)C(=O)C4COC5=CC=CC=
C5O4
InChI: InChI=1/C32H30N2O6/c1-37-25-16-12-22(13-17-25)20-33-31(35)30(23-14-18-26
(38-2)19-15-23)34(24-8-4-3-5-9-24)32(36)29-21-39-27-10-6-7-11-28(27)40-
29/h3-19,29-30H,20-21H2,1-2H3,(H,33,35)/f/h33H


Compound Info:CID: 3190375  Create Date: 2005-08-10

Similar Compounds: 80 Links


Substance Info:Substances: 4 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 9049956 - External ID: 3190375

Substance Vendors: 2 Links
   ASINEX ( 1 )
SID: 4169941 - External ID: ASN 04570748
   ChemSpider ( 1 )
SID: 34531157 - External ID: 2441526

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID: 5656425 - External ID: 3892821

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID3190375Molecular Weight538.5904 [g/mol]Molecular FormulaC32H30N2O6XLogP4.9H-Bond Donor1H-Bond Acceptor6  Links
Chemical Structure Search

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[Structure]
ASN 04570748,,,   :Molecular Weight538.5904 [g/mol]Molecular FormulaC3

[ Properties Computed from Structure]
Molecular Weight538.5904 [g/mol]
Molecular FormulaC32H30N2O6
XLogP4.9
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count9
Tautomer Count2
Exact Mass538.210387
MonoIsotopic Mass538.210387
Topological Polar Surface Area86.3
Heavy Atom Count40
Formal Charge0
Complexity803
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count2
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-[1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-
phenyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide
Canonical SMILES: COC1=CC=C(C=C1)CNC(=O)C(C2=CC=C(C=C2)OC)N(C3=CC=CC=C3)C(=O)C4COC5=CC=CC=
C5O4
InChI: InChI=1/C32H30N2O6/c1-37-25-16-12-22(13-17-25)20-33-31(35)30(23-14-18-26
(38-2)19-15-23)34(24-8-4-3-5-9-24)32(36)29-21-39-27-10-6-7-11-28(27)40-
29/h3-19,29-30H,20-21H2,1-2H3,(H,33,35)/f/h33H

 
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