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Oprea1_615102,ASN 03435075, 4-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,

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摘 要:Oprea1_615102,ASN 03435075, 4-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-2-one,Canonical SMILES: CCN1C(=NN=C1SCC2=CC(=O)NC3=C(C=C(C=C23)C)C)COC4=CC=CC(=C4)C,InChI: InChI=1/C24H26N4O2S/c1-5-28-21
[Synonyms]
Oprea1_615102
ASN 03435075

[Structure]
Oprea1_615102,ASN 03435075, 4-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,

[ Properties Computed from Structure]
Molecular Weight434.55384 [g/mol]
Molecular FormulaC24H26N4O2S
XLogP5.8
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count7
Tautomer Count2
Exact Mass434.177647
MonoIsotopic Mass434.177647
Topological Polar Surface Area69
Heavy Atom Count31
Formal Charge0
Complexity660
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]-6,8-dimethyl-1H-quinolin-2-one
Canonical SMILES: CCN1C(=NN=C1SCC2=CC(=O)NC3=C(C=C(C=C23)C)C)COC4=CC=CC(=C4)C
InChI: InChI=1/C24H26N4O2S/c1-5-28-21(13-30-19-8-6-7-15(2)10-19)26-27-24(28)31-
14-18-12-22(29)25-23-17(4)9-16(3)11-20(18)23/h6-12H,5,13-14H2,1-4H3,(H,
25,29)/f/h25H

 
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