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Oprea1_173967 2-[[5-(3-methoxyphenyl)-1,3,,4-oxadiazol-2-yl]sulfanyl]-

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摘 要:Oprea1_173967 2-[[5-(3-methoxyphenyl)-1,3,,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone,Canonical SMILES: COC1=CC=C(C=C1)N2CCN(CC2)C(=O)CSC3=NN=C(O3)C4=CC(=CC=C4)OC,InChI: InChI=1/C22H24N4O4S/c1-28-18-8-6-17(7-9-18)25-10-1
[Synonyms]
Oprea1_173967
[Structure]
Oprea1_173967 2-[[5-(3-methoxyphenyl)-1,3,,4-oxadiazol-2-yl]sulfanyl]-

[ Properties Computed from Structure]
Molecular Weight440.51536 [g/mol]
Molecular FormulaC22H24N4O4S
XLogP4.3
H-Bond Donor0
H-Bond Acceptor7
Rotatable Bond Count7
Exact Mass440.151826
MonoIsotopic Mass440.151826
Topological Polar Surface Area80.9
Heavy Atom Count31
Formal Charge0
Complexity570
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: 2-[[5-(3-methoxyphenyl)-1,3,
4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
Canonical SMILES: COC1=CC=C(C=C1)N2CCN(CC2)C(=O)CSC3=NN=C(O3)C4=CC(=CC=C4)OC
InChI: InChI=1/C22H24N4O4S/c1-28-18-8-6-17(7-9-18)25-10-12-26(13-11-25)20(27)
15-31-22-24-23-21(30-22)16-4-3-5-19(14-16)29-2/h3-9,14H,10-13,15H2,1-2H3

 
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