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  • Oprea1_118881,Oprea1_731053,ARONIS020208,ZINC02054204,BAS 01054169,ST0
  • 发布时间：2004-10-25 来源：本站整理
  • [Synonyms]
    Oprea1_118881
    Oprea1_731053
    ARONIS020208
    ZINC02054204
    BAS 01054169
    ST034893
    AE-848/06185014
    2-Benzylsulfanyl-4-(4-methoxy-phenyl)-6-phenyl-nicotinonitrile

    [Structure]

    [ Properties Computed from Structure]
    Molecular Weight408.5148 [g/mol]
    Molecular FormulaC26H20N2OS
    XLogP6.7
    H-Bond Donor0
    H-Bond Acceptor3
    Rotatable Bond Count6
    Exact Mass408.129634
    MonoIsotopic Mass408.129634
    Topological Polar Surface Area45.9
    Heavy Atom Count30
    Formal Charge0
    Complexity555
    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-(4-methoxyphenyl)-6-phenyl-2-(phenylmethylsulfanyl)pyridine-3-
    carbonitrile
    Canonical SMILES: COC1=CC=C(C=C1)C2=CC(=NC(=C2C#N)SCC3=CC=CC=C3)C4=CC=CC=C4
    InChI: InChI=1/C26H20N2OS/c1-29-22-14-12-20(13-15-22)23-16-25(21-10-6-3-7-11-
    21)28-26(24(23)17-27)30-18-19-8-4-2-5-9-19/h2-16H,18H2,1H3

    ChemDrug版权识别码:37664648308282473
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