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5-[(2R)-2,3-dihydro-1,,4-benzodioxin-2-yl]-3-[[4-[(E)-3-phenylprop-2-

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摘 要: 5-[(2R)-2,3-dihydro-1,,4-benzodioxin-2-yl]-3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl],methyl]-1,3,4-oxadiazole-2-thione,Canonical SMILES: C1CN(CCN1CC=CC2=CC=CC=C2)CN3C(=S)OC(=N3)C4COC5=CC=CC=C5O4,Isomeric SMILES: C1CN(CCN1C\C=C\C2=CC=CC=C2)CN3C(
[Synonyms]

[Structure]
 5-[(2R)-2,3-dihydro-1,,4-benzodioxin-2-yl]-3-[[4-[(E)-3-phenylprop-2-

[ Properties Computed from Structure]
Molecular Weight450.55324 [g/mol]
Molecular FormulaC24H26N4O3S
XLogP3.9
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count6
Exact Mass450.172561
MonoIsotopic Mass450.172561
Topological Polar Surface Area49.8
Heavy Atom Count32
Formal Charge0
Complexity703
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 5-[(2R)-2,3-dihydro-1,
4-benzodioxin-2-yl]-3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]
methyl]-1,3,4-oxadiazole-2-thione
Canonical SMILES: C1CN(CCN1CC=CC2=CC=CC=C2)CN3C(=S)OC(=N3)C4COC5=CC=CC=C5O4
Isomeric SMILES: C1CN(CCN1C\C=C\C2=CC=CC=C2)CN3C(=S)OC(=N3)[C@H]4COC5=CC=CC=C5O4
InChI: InChI=1/C24H26N4O3S/c32-24-28(25-23(31-24)22-17-29-20-10-4-5-11-21(20)
30-22)18-27-15-13-26(14-16-27)12-6-9-19-7-2-1-3-8-19/h1-11,22H,
12-18H2/b9-6+/t22-/m1/s1

 
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