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ASN 03851006,,, :Molecular Weight438.5227 [g/mol]Molecular FormulaC2

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摘 要:ASN 03851006,,, :Molecular Weight438.5227 [g/mol]Molecular FormulaC23H30N6O3XLogP3.7H-Bond Donor1H-Bond Acceptor7Rotatable Bond Count9Tautomer Count2Exact Mass438.237939MonoIsotopic Mass438.237939Topological Polar Surface Area106Heavy Atom Count32F
[Synonyms]
ASN 03851006


Properties Computed from Structure:Molecular Weight438.5227 [g/mol]Molecular FormulaC23H30N6O3XLogP3.7H-Bond Donor1H-Bond Acceptor7Rotatable Bond Count9Tautomer Count2Exact Mass438.237939MonoIsotopic Mass438.237939Topological Polar Surface Area106Heavy Atom Count32Formal Charge0Complexity632Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count1Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: N-tert-butyl-2-[furan-2-ylmethyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]
acetyl]amino]butanamide
Canonical SMILES: CCC(C(=O)NC(C)(C)C)N(CC1=CC=CO1)C(=O)CN2N=C(N=N2)C3=CC=C(C=C3)C
InChI: InChI=1/C23H30N6O3/c1-6-19(22(31)24-23(3,
4)5)28(14-18-8-7-13-32-18)20(30)15-29-26-21(25-27-29)17-11-9-16(2)10-12-
17/h7-13,19H,6,14-15H2,1-5H3,(H,24,31)/f/h24H


Compound Info:CID: 3178682  Create Date: 2005-08-10

Similar Compounds: 185 Links


Substance Info:Substances: 3 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ASINEX ( 1 )
SID: 4150107 - External ID: ASN 03851006
   ChemSpider ( 1 )
SID: 34519495 - External ID: 2429864

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID: 4964473 - External ID: 3871148

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID3178682Molecular Weight438.5227 [g/mol]Molecular FormulaC23H30N6O3XLogP3.7H-Bond Donor1H-Bond Acceptor7  Links
Chemical Structure Search

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[Structure]
ASN 03851006,,,   :Molecular Weight438.5227 [g/mol]Molecular FormulaC2

[ Properties Computed from Structure]
Molecular Weight438.5227 [g/mol]
Molecular FormulaC23H30N6O3
XLogP3.7
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count9
Tautomer Count2
Exact Mass438.237939
MonoIsotopic Mass438.237939
Topological Polar Surface Area106
Heavy Atom Count32
Formal Charge0
Complexity632
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-tert-butyl-2-[furan-2-ylmethyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]
acetyl]amino]butanamide
Canonical SMILES: CCC(C(=O)NC(C)(C)C)N(CC1=CC=CO1)C(=O)CN2N=C(N=N2)C3=CC=C(C=C3)C
InChI: InChI=1/C23H30N6O3/c1-6-19(22(31)24-23(3,
4)5)28(14-18-8-7-13-32-18)20(30)15-29-26-21(25-27-29)17-11-9-16(2)10-12-
17/h7-13,19H,6,14-15H2,1-5H3,(H,24,31)/f/h24H

 
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