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Oprea1_172945 4-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,,4-triazol-3

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摘 要:Oprea1_172945 4-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one,Canonical SMILES: CCN1C(=NN=C1SCC2=CC(=O)NC3=CC=CC=C32)COC4=CC=CC(=C4)C,InChI: InChI=1/C22H22N4O2S/c1-3-26-20(13-28-17-8-6-7-15(2)11-17)24-25-
[Synonyms]
Oprea1_172945
[Structure]
Oprea1_172945 4-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,,4-triazol-3

[ Properties Computed from Structure]
Molecular Weight406.50068 [g/mol]
Molecular FormulaC22H22N4O2S
XLogP5.2
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count7
Tautomer Count2
Exact Mass406.146347
MonoIsotopic Mass406.146347
Topological Polar Surface Area69
Heavy Atom Count29
Formal Charge0
Complexity601
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-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,
4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one
Canonical SMILES: CCN1C(=NN=C1SCC2=CC(=O)NC3=CC=CC=C32)COC4=CC=CC(=C4)C
InChI: InChI=1/C22H22N4O2S/c1-3-26-20(13-28-17-8-6-7-15(2)11-17)24-25-22(26)29-
14-16-12-21(27)23-19-10-5-4-9-18(16)19/h4-12H,3,13-14H2,1-2H3,(H,23,
27)/f/h23H

 
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