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ZINC00917138,BAS 03575125, 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol

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摘 要:ZINC00917138,BAS 03575125, 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,,N-diethylacetamide,Canonical SMILES: CCN(CC)C(=O)CSC1=NN=C(O1)C2=CC(=C(C=C2)OC)OC,InChI: InChI=1/C16H21N3O4S/c1-5-19(6-2)14(20)10-24-16-18-17-15(23-16)11-7-8-12,
[Synonyms]
ZINC00917138
BAS 03575125

[Structure]
ZINC00917138,BAS 03575125, 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol

[ Properties Computed from Structure]
Molecular Weight351.42064 [g/mol]
Molecular FormulaC16H21N3O4S
XLogP3.1
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count8
Exact Mass351.125277
MonoIsotopic Mass351.125277
Topological Polar Surface Area77.7
Heavy Atom Count24
Formal Charge0
Complexity398
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-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,
N-diethylacetamide
Canonical SMILES: CCN(CC)C(=O)CSC1=NN=C(O1)C2=CC(=C(C=C2)OC)OC
InChI: InChI=1/C16H21N3O4S/c1-5-19(6-2)14(20)10-24-16-18-17-15(23-16)11-7-8-12
(21-3)13(9-11)22-4/h7-9H,5-6,10H2,1-4H3

 
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