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  • ethyl,2-[2-[(3R)-5-(4-methoxyphenyl)-2-(thiophene-2-carbonyl)-1,,3-di
  • 发布时间：2004-10-25 来源：本站整理
  • [Synonyms]

    [Structure]

    [ Properties Computed from Structure]
    Molecular Weight464.53346 [g/mol]
    Molecular FormulaC25H24N2O5S
    XLogP4.3
    H-Bond Donor1
    H-Bond Acceptor6
    Rotatable Bond Count9
    Exact Mass464.140593
    MonoIsotopic Mass464.140593
    Topological Polar Surface Area77.1
    Heavy Atom Count33
    Formal Charge0
    Complexity709
    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: ethyl
    2-[2-[(3R)-5-(4-methoxyphenyl)-2-(thiophene-2-carbonyl)-1,
    3-dihydropyrazol-3-yl]phenoxy]acetate
    Canonical SMILES: CCOC(=O)COC1=CC=CC=C1C2C=C(NN2C(=O)C3=CC=CS3)C4=CC=C(C=C4)OC
    Isomeric SMILES: CCOC(=O)COC1=CC=CC=C1[C@H]2C=C(NN2C(=O)C3=CC=CS3)C4=CC=C(C=C4)OC
    InChI: InChI=1/C25H24N2O5S/c1-3-31-24(28)16-32-22-8-5-4-7-19(22)21-15-20(17-10-
    12-18(30-2)13-11-17)26-27(21)25(29)23-9-6-14-33-23/h4-15,21,26H,3,16H2,
    1-2H3/t21-/m1/s1

    ChemDrug版权识别码:3082624787044658235560
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