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  • (8aR,9S)-9-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethylsulfanyl)-6,7,8
  • 发布时间：2004-10-25 来源：本站整理
  • [Synonyms]

    [Structure]
    (8aR,9S)-9-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethylsulfanyl)-6,7,8

    [ Properties Computed from Structure]
    Molecular Weight434.51078 [g/mol]
    Molecular FormulaC23H22N4O3S
    XLogP2.2
    H-Bond Donor2
    H-Bond Acceptor7
    Rotatable Bond Count5
    Tautomer Count54
    Exact Mass434.141261
    MonoIsotopic Mass434.141261
    Topological Polar Surface Area89.3
    Heavy Atom Count31
    Formal Charge0
    Complexity686
    Isotope Atom Count0
    Defined Atom StereoCenter Count2
    Undefined Atom StereoCenter Count0
    Defined Bond StereoCenter Count0
    Undefined Bond StereoCenter Count0
    Covalently-Bonded Unit Count1

    [ Descriptors Computed from Structure]
    IUPAC Name: (8aR,9S)-9-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethylsulfanyl)-6,7,8a,
    9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
    Canonical SMILES: COC1=C(C=CC(=C1)C2C3C(=O)CCC=C3NC4=NC(=NN24)SCC5=CC=CC=C5)O
    Isomeric SMILES: COC1=C(C=CC(=C1)[C@@H]2[C@H]3C(=O)CCC=C3NC4=NC(=NN24)SCC5=CC=CC=C5)O
    InChI: InChI=1/C23H22N4O3S/c1-30-19-12-15(10-11-17(19)28)21-20-16(8-5-9-18(20)
    29)24-22-25-23(26-27(21)22)31-13-14-6-3-2-4-7-14/h2-4,6-8,10-12,20-21,
    28H,5,9,13H2,1H3,(H,24,25,26)/t20-,21-/m1/s1/f/h24H

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