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Oprea1_321062,ZINC00880264,ASN 03367336, 1-[(7,,8-dimethyl-2-oxo-1H-qu

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摘 要:Oprea1_321062,ZINC00880264,ASN 03367336, 1-[(7,,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-,ylmethyl)urea,Canonical SMILES: CC1=C(C2=C(C=C1)C=C(C(=O)N2)CN(CC3=CN=CC=C3)C(=O)NC4=CC=CC=C4)C,InChI: InChI=1/C25H24N4O2/c1-17-10-11-20-
[Synonyms]
Oprea1_321062
ZINC00880264
ASN 03367336

[Structure]
Oprea1_321062,ZINC00880264,ASN 03367336, 1-[(7,,8-dimethyl-2-oxo-1H-qu

[ Properties Computed from Structure]
Molecular Weight412.48366 [g/mol]
Molecular FormulaC25H24N4O2
XLogP3
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count5
Tautomer Count4
Exact Mass412.189926
MonoIsotopic Mass412.189926
Topological Polar Surface Area74.3
Heavy Atom Count31
Formal Charge0
Complexity672
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-[(7,
8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-
ylmethyl)urea
Canonical SMILES: CC1=C(C2=C(C=C1)C=C(C(=O)N2)CN(CC3=CN=CC=C3)C(=O)NC4=CC=CC=C4)C
InChI: InChI=1/C25H24N4O2/c1-17-10-11-20-13-21(24(30)28-23(20)18(17)2)16-29(15-
19-7-6-12-26-14-19)25(31)27-22-8-4-3-5-9-22/h3-14H,15-16H2,1-2H3,(H,27,
31)(H,28,30)/f/h27-28H

 
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