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Oprea1_414919,Oprea1_540789,ZINC00928434,ASN 04371530, 2-[(8-methoxy-4

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摘 要:Oprea1_414919,Oprea1_540789,ZINC00928434,ASN 04371530, 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,,5-a]quinolin-1-yl)sulfanyl]-N-(2-phenylethyl)acetamide,Canonical SMILES: CC1=CC2=C(C=C(C=C2)OC)N3C1=NN=C3SCC(=O)NCCC4=CC=CC=C4,InChI: InChI=1/C22H22N4O2S
[Synonyms]
Oprea1_414919
Oprea1_540789
ZINC00928434
ASN 04371530

[Structure]
Oprea1_414919,Oprea1_540789,ZINC00928434,ASN 04371530, 2-[(8-methoxy-4

[ Properties Computed from Structure]
Molecular Weight406.50068 [g/mol]
Molecular FormulaC22H22N4O2S
XLogP3.7
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count7
Tautomer Count2
Exact Mass406.146347
MonoIsotopic Mass406.146347
Topological Polar Surface Area68.5
Heavy Atom Count29
Formal Charge0
Complexity545
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-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,
5-a]quinolin-1-yl)sulfanyl]-N-(2-phenylethyl)acetamide
Canonical SMILES: CC1=CC2=C(C=C(C=C2)OC)N3C1=NN=C3SCC(=O)NCCC4=CC=CC=C4
InChI: InChI=1/C22H22N4O2S/c1-15-12-17-8-9-18(28-2)13-19(17)26-21(15)24-25-22
(26)29-14-20(27)23-11-10-16-6-4-3-5-7-16/h3-9,12-13H,10-11,14H2,1-2H3,
(H,23,27)/f/h23H

 
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