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Oprea1_770812 4-[[5-(3,4-dimethoxyphenyl)-1,3,,4-oxadiazol-2-yl]sulfan

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摘 要:Oprea1_770812 4-[[5-(3,4-dimethoxyphenyl)-1,3,,4-oxadiazol-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide,Canonical SMILES: COC1=C(C=C(C=C1)C2=NN=C(O2)SCC(=O)CC(=O)NC3=CC=CC=C3)OC,InChI: InChI=1/C20H19N3O5S/c1-26-16-9-8-13(10-17(16)27-2)19-22-23-20(28-19)29
[Synonyms]
Oprea1_770812
[Structure]
Oprea1_770812 4-[[5-(3,4-dimethoxyphenyl)-1,3,,4-oxadiazol-2-yl]sulfan

[ Properties Computed from Structure]
Molecular Weight413.44696 [g/mol]
Molecular FormulaC20H19N3O5S
XLogP4.2
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count9
Tautomer Count8
Exact Mass413.104541
MonoIsotopic Mass413.104541
Topological Polar Surface Area104
Heavy Atom Count29
Formal Charge0
Complexity546
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: 4-[[5-(3,4-dimethoxyphenyl)-1,3,
4-oxadiazol-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide
Canonical SMILES: COC1=C(C=C(C=C1)C2=NN=C(O2)SCC(=O)CC(=O)NC3=CC=CC=C3)OC
InChI: InChI=1/C20H19N3O5S/c1-26-16-9-8-13(10-17(16)27-2)19-22-23-20(28-19)29-
12-15(24)11-18(25)21-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,21,
25)/f/h21H

 
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