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ZINC00929471,ASN 04392576, 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,5

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摘 要:ZINC00929471,ASN 04392576, 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,,4-oxadiazol-2-yl]sulfanyl]ethanone,Canonical SMILES: CC1=CC(=CC(=C1)C2=NN=C(O2)SCC(=O)N3CCCC4=CC=CC=C43)C,InChI: InChI=1/C21H21N3O2S/c1-14-10-15(2)12-17(11-14
[Synonyms]
ZINC00929471
ASN 04392576

[Structure]
ZINC00929471,ASN 04392576, 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,5

[ Properties Computed from Structure]
Molecular Weight379.47534 [g/mol]
Molecular FormulaC21H21N3O2S
XLogP5.3
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count4
Exact Mass379.135448
MonoIsotopic Mass379.135448
Topological Polar Surface Area59.2
Heavy Atom Count27
Formal Charge0
Complexity510
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: 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,
4-oxadiazol-2-yl]sulfanyl]ethanone
Canonical SMILES: CC1=CC(=CC(=C1)C2=NN=C(O2)SCC(=O)N3CCCC4=CC=CC=C43)C
InChI: InChI=1/C21H21N3O2S/c1-14-10-15(2)12-17(11-14)20-22-23-21(26-20)27-13-19
(25)24-9-5-7-16-6-3-4-8-18(16)24/h3-4,6,8,10-12H,5,7,9,13H2,1-2H3

 
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