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Oprea1_523421,ZINC00880417,ASN 03367494,1-Benzyl-3-cyclohexyl-1-(7-met

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摘 要:Oprea1_523421,ZINC00880417,ASN 03367494,1-Benzyl-3-cyclohexyl-1-(7-methyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-urea, 3-cyclohexyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-,(phenylmethyl)urea,Canonical SMILES: CC1=CC2=C(C=C1)C=C(C(=O)N2)CN(CC3=
[Synonyms]
Oprea1_523421
ZINC00880417
ASN 03367494
1-Benzyl-3-cyclohexyl-1-(7-methyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-urea

[Structure]
Oprea1_523421,ZINC00880417,ASN 03367494,1-Benzyl-3-cyclohexyl-1-(7-met

[ Properties Computed from Structure]
Molecular Weight403.51666 [g/mol]
Molecular FormulaC25H29N3O2
XLogP4.3
H-Bond Donor2
H-Bond Acceptor2
Rotatable Bond Count5
Tautomer Count4
Exact Mass403.225977
MonoIsotopic Mass403.225977
Topological Polar Surface Area61.4
Heavy Atom Count30
Formal Charge0
Complexity634
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: 3-cyclohexyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-
(phenylmethyl)urea
Canonical SMILES: CC1=CC2=C(C=C1)C=C(C(=O)N2)CN(CC3=CC=CC=C3)C(=O)NC4CCCCC4
InChI: InChI=1/C25H29N3O2/c1-18-12-13-20-15-21(24(29)27-23(20)14-18)17-28(16-
19-8-4-2-5-9-19)25(30)26-22-10-6-3-7-11-22/h2,4-5,8-9,12-15,22H,3,6-7,
10-11,16-17H2,1H3,(H,26,30)(H,27,29)/f/h26-27H

 
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