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ZINC02997678,,, :Molecular Weight394.5066 [g/mol]Molecular FormulaC2

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摘 要:ZINC02997678,,, :Molecular Weight394.5066 [g/mol]Molecular FormulaC24H30N2O3XLogP4H-Bond Donor1H-Bond Acceptor3Rotatable Bond Count8Tautomer Count4Exact Mass394.225643MonoIsotopic Mass394.225643Topological Polar Surface Area58.6Heavy Atom Count29Fo
[Synonyms]
ZINC02997678


Properties Computed from Structure:Molecular Weight394.5066 [g/mol]Molecular FormulaC24H30N2O3XLogP4H-Bond Donor1H-Bond Acceptor3Rotatable Bond Count8Tautomer Count4Exact Mass394.225643MonoIsotopic Mass394.225643Topological Polar Surface Area58.6Heavy Atom Count29Formal Charge0Complexity544Isotope Atom Count0Defined Atom StereoCenter Count1Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: (3R)-1-(4-butoxyphenyl)-N-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-
carboxamide
Canonical SMILES: CCCCOC1=CC=C(C=C1)N2CC(CC2=O)C(=O)NC3=C(C=CC=C3CC)C
Isomeric SMILES: CCCCOC1=CC=C(C=C1)N2C[C@@H](CC2=O)C(=O)NC3=C(C=CC=C3CC)C
InChI: InChI=1/C24H30N2O3/c1-4-6-14-29-21-12-10-20(11-13-21)26-16-19(15-22(26)
27)24(28)25-23-17(3)8-7-9-18(23)5-2/h7-13,19H,4-6,14-16H2,1-3H3,(H,25,
28)/t19-/m1/s1/f/h25H


Compound Info:CID: 2294219  Create Date: 2005-07-15
Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 1378 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 29791211 - External ID: 1715033
   ZINC ( 1 )
SID: 2707293 - External ID: ZINC02997678

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2707293 - External ID: ZINC02997678

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2294219Molecular Weight394.5066 [g/mol]Molecular FormulaC24H30N2O3XLogP4H-Bond Donor1H-Bond Acceptor3  Links
Chemical Structure Search

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[Structure]
ZINC02997678,,,   :Molecular Weight394.5066 [g/mol]Molecular FormulaC2

[ Properties Computed from Structure]
Molecular Weight394.5066 [g/mol]
Molecular FormulaC24H30N2O3
XLogP4
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count8
Tautomer Count4
Exact Mass394.225643
MonoIsotopic Mass394.225643
Topological Polar Surface Area58.6
Heavy Atom Count29
Formal Charge0
Complexity544
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: (3R)-1-(4-butoxyphenyl)-N-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-
carboxamide
Canonical SMILES: CCCCOC1=CC=C(C=C1)N2CC(CC2=O)C(=O)NC3=C(C=CC=C3CC)C
Isomeric SMILES: CCCCOC1=CC=C(C=C1)N2C[C@@H](CC2=O)C(=O)NC3=C(C=CC=C3CC)C
InChI: InChI=1/C24H30N2O3/c1-4-6-14-29-21-12-10-20(11-13-21)26-16-19(15-22(26)
27)24(28)25-23-17(3)8-7-9-18(23)5-2/h7-13,19H,4-6,14-16H2,1-3H3,(H,25,
28)/t19-/m1/s1/f/h25H

 
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