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Oprea1_677739,ASN 03367397, 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]

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摘 要:Oprea1_677739,ASN 03367397, 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-,phenylurea,Canonical SMILES: CCC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCN3CCOCC3)C(=O)NC4=CC=CC=C4,InChI: InChI=1/C25H30N4O3/c1-2-19-8-9-23-20(16-19)17-21(24(30
[Synonyms]
Oprea1_677739
ASN 03367397

[Structure]
Oprea1_677739,ASN 03367397, 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]

[ Properties Computed from Structure]
Molecular Weight434.5307 [g/mol]
Molecular FormulaC25H30N4O3
XLogP2.3
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count7
Tautomer Count4
Exact Mass434.231791
MonoIsotopic Mass434.231791
Topological Polar Surface Area73.9
Heavy Atom Count32
Formal Charge0
Complexity670
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-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-
phenylurea
Canonical SMILES: CCC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCN3CCOCC3)C(=O)NC4=CC=CC=C4
InChI: InChI=1/C25H30N4O3/c1-2-19-8-9-23-20(16-19)17-21(24(30)27-23)18-29(11-
10-28-12-14-32-15-13-28)25(31)26-22-6-4-3-5-7-22/h3-9,16-17H,2,10-15,
18H2,1H3,(H,26,31)(H,27,30)/f/h26-27H

 
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