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Oprea1_078820,ZINC03235338,T0508-6992, 2-(4-methylphenyl)-N-(2-oxo-3H-

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摘 要:Oprea1_078820,ZINC03235338,T0508-6992, 2-(4-methylphenyl)-N-(2-oxo-3H-pyrimidin-4-yl)quinoline-4-carboxamide,Canonical SMILES: CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NC4=CC=NC(=O)N4,InChI: InChI=1/C21H16N4O2/c1-13-6-8-14(9-7-13)18-12-16(15-4-2-3-5-1
[Synonyms]
Oprea1_078820
ZINC03235338
T0508-6992

[Structure]
Oprea1_078820,ZINC03235338,T0508-6992, 2-(4-methylphenyl)-N-(2-oxo-3H-

[ Properties Computed from Structure]
Molecular Weight356.37734 [g/mol]
Molecular FormulaC21H16N4O2
XLogP3.2
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count3
Tautomer Count9
Exact Mass356.127326
MonoIsotopic Mass356.127326
Topological Polar Surface Area83.5
Heavy Atom Count27
Formal Charge0
Complexity636
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-(4-methylphenyl)-N-(2-oxo-3H-pyrimidin-4-yl)quinoline-4-carboxamide
Canonical SMILES: CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NC4=CC=NC(=O)N4
InChI: InChI=1/C21H16N4O2/c1-13-6-8-14(9-7-13)18-12-16(15-4-2-3-5-17(15)23-18)
20(26)24-19-10-11-22-21(27)25-19/h2-12H,1H3,(H2,22,24,25,26,
27)/f/h24-25H

 
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