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Oprea1_611310 1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(

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摘 要:Oprea1_611310 1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-,ylmethyl)urea,Canonical SMILES: CC1=CC=CC2=C1NC(=O)C(=C2)CN(CC3=CN=CC=C3)C(=O)NC4=CC=CC=C4,InChI: InChI=1/C24H22N4O2/c1-17-7-5-9-19-13-20(23(29)27-22(17)19)16-28(15-18-8
[Synonyms]
Oprea1_611310
[Structure]
Oprea1_611310 1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(

[ Properties Computed from Structure]
Molecular Weight398.45708 [g/mol]
Molecular FormulaC24H22N4O2
XLogP2.6
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count5
Tautomer Count4
Exact Mass398.174276
MonoIsotopic Mass398.174276
Topological Polar Surface Area74.3
Heavy Atom Count30
Formal Charge0
Complexity643
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: 1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-
ylmethyl)urea
Canonical SMILES: CC1=CC=CC2=C1NC(=O)C(=C2)CN(CC3=CN=CC=C3)C(=O)NC4=CC=CC=C4
InChI: InChI=1/C24H22N4O2/c1-17-7-5-9-19-13-20(23(29)27-22(17)19)16-28(15-18-8-
6-12-25-14-18)24(30)26-21-10-3-2-4-11-21/h2-14H,15-16H2,1H3,(H,26,30)(H,
27,29)/f/h26-27H

 
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