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ZINC00882426,ASN 03575138, 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol

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摘 要:ZINC00882426,ASN 03575138, 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,5,,6-tetramethylphenyl)ethanone,Canonical SMILES: CC1=CC(=C(C(=C1C)C(=O)CSC2=NN=C(O2)C3=CC(=C(C=C3)OC)OC)C)C,InChI: InChI=1/C22H24N2O4S/c1-12-9-13(2)15(4)20(
[Synonyms]
ZINC00882426
ASN 03575138

[Structure]
ZINC00882426,ASN 03575138, 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol

[ Properties Computed from Structure]
Molecular Weight412.50196 [g/mol]
Molecular FormulaC22H24N2O4S
XLogP6
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count7
Tautomer Count2
Exact Mass412.145678
MonoIsotopic Mass412.145678
Topological Polar Surface Area74.5
Heavy Atom Count29
Formal Charge0
Complexity537
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]-1-(2,3,5,
6-tetramethylphenyl)ethanone
Canonical SMILES: CC1=CC(=C(C(=C1C)C(=O)CSC2=NN=C(O2)C3=CC(=C(C=C3)OC)OC)C)C
InChI: InChI=1/C22H24N2O4S/c1-12-9-13(2)15(4)20(14(12)3)17(25)11-29-22-24-23-21
(28-22)16-7-8-18(26-5)19(10-16)27-6/h7-10H,11H2,1-6H3

 
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