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Oprea1_576518,ZINC00881593,ASN 03434800, 6,8-dimethyl-4-[[4-methyl-5-[

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摘 要:Oprea1_576518,ZINC00881593,ASN 03434800, 6,8-dimethyl-4-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one,Canonical SMILES: CC1=CC=C(C=C1)OCC2=NN=C(N2C)SCC3=CC(=O)NC4=C(C=C(C=C34)C)C,InChI: InChI=1/C23H24N4O
[Synonyms]
Oprea1_576518
ZINC00881593
ASN 03434800

[Structure]
Oprea1_576518,ZINC00881593,ASN 03434800, 6,8-dimethyl-4-[[4-methyl-5-[

[ Properties Computed from Structure]
Molecular Weight420.52726 [g/mol]
Molecular FormulaC23H24N4O2S
XLogP5.4
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count2
Exact Mass420.161997
MonoIsotopic Mass420.161997
Topological Polar Surface Area69
Heavy Atom Count30
Formal Charge0
Complexity637
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: 6,8-dimethyl-4-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,
4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one
Canonical SMILES: CC1=CC=C(C=C1)OCC2=NN=C(N2C)SCC3=CC(=O)NC4=C(C=C(C=C34)C)C
InChI: InChI=1/C23H24N4O2S/c1-14-5-7-18(8-6-14)29-12-20-25-26-23(27(20)4)30-13-
17-11-21(28)24-22-16(3)9-15(2)10-19(17)22/h5-11H,12-13H2,1-4H3,(H,24,
28)/f/h24H

 
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