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  • NSC55442,6623-72-9, N-(4-bromophenyl)-4-[2-[(4-bromophenyl)carbamoylam
  • 发布时间：2004-10-25 来源：本站整理
  • [Synonyms]
    NSC55442
    6623-72-9

    [Structure]
    NSC55442,6623-72-9, N-(4-bromophenyl)-4-[2-[(4-bromophenyl)carbamoylam

    [ Properties Computed from Structure]
    Molecular Weight525.23692 [g/mol]
    Molecular FormulaC20H23Br2N5O2
    XLogP3
    H-Bond Donor3
    H-Bond Acceptor3
    Rotatable Bond Count5
    Tautomer Count6
    Exact Mass525.019804
    MonoIsotopic Mass523.02185
    Topological Polar Surface Area76.7
    Heavy Atom Count29
    Formal Charge0
    Complexity529
    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: N-(4-bromophenyl)-4-[2-[(4-bromophenyl)carbamoylamino]ethyl]piperazine-
    1-carboxamide
    Canonical SMILES: C1CN(CCN1CCNC(=O)NC2=CC=C(C=C2)Br)C(=O)NC3=CC=C(C=C3)Br
    InChI: InChI=1/C20H23Br2N5O2/c21-15-1-5-17(6-2-15)24-19(28)23-9-10-26-11-13-27
    (14-12-26)20(29)25-18-7-3-16(22)4-8-18/h1-8H,9-14H2,(H,25,29)(H2,23,24,
    28)/f/h23-25H

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