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  • ZINC00627649,AE-641/12753224, (7-methyl-2-oxo-4-phenylchromen-5-yl),3-
  • 发布时间：2004-10-25 来源：本站整理
  • [Synonyms]
    ZINC00627649
    AE-641/12753224

    [Structure]
    ZINC00627649,AE-641/12753224, (7-methyl-2-oxo-4-phenylchromen-5-yl),3-

    [ Properties Computed from Structure]
    Molecular Weight477.52892 [g/mol]
    Molecular FormulaC26H23NO6S
    XLogP4.8
    H-Bond Donor1
    H-Bond Acceptor7
    Rotatable Bond Count8
    Exact Mass477.124608
    MonoIsotopic Mass477.124608
    Topological Polar Surface Area98.8
    Heavy Atom Count34
    Formal Charge0
    Complexity864
    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: (7-methyl-2-oxo-4-phenylchromen-5-yl)
    3-[(4-methylphenyl)sulfonylamino]propanoate
    Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)NCCC(=O)OC2=CC(=CC3=C2C(=CC(=O)O3)C4=CC=CC=C4)C
    InChI: InChI=1/C26H23NO6S/c1-17-8-10-20(11-9-17)34(30,
    31)27-13-12-24(28)32-22-14-18(2)15-23-26(22)21(16-25(29)33-23)19-6-4-3-
    5-7-19/h3-11,14-16,27H,12-13H2,1-2H3

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