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Oprea1_111366,ASN 03367595, 3-cyclohexyl-1-[(5,,7-dimethyl-2-oxo-1H-qu

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摘 要:Oprea1_111366,ASN 03367595, 3-cyclohexyl-1-[(5,,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)urea,Canonical SMILES: CC1=CC(=C2C=C(C(=O)NC2=C1)CN(CCN3CCOCC3)C(=O)NC4CCCCC4)C,InChI: InChI=1/C25H36N4O3/c1-18-14-19(2)22-16-20(24(30)
[Synonyms]
Oprea1_111366
ASN 03367595

[Structure]
Oprea1_111366,ASN 03367595, 3-cyclohexyl-1-[(5,,7-dimethyl-2-oxo-1H-qu

[ Properties Computed from Structure]
Molecular Weight440.57834 [g/mol]
Molecular FormulaC25H36N4O3
XLogP2.5
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count6
Tautomer Count4
Exact Mass440.278741
MonoIsotopic Mass440.278741
Topological Polar Surface Area73.9
Heavy Atom Count32
Formal Charge0
Complexity685
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-[(5,
7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)urea
Canonical SMILES: CC1=CC(=C2C=C(C(=O)NC2=C1)CN(CCN3CCOCC3)C(=O)NC4CCCCC4)C
InChI: InChI=1/C25H36N4O3/c1-18-14-19(2)22-16-20(24(30)27-23(22)15-18)17-29(9-
8-28-10-12-32-13-11-28)25(31)26-21-6-4-3-5-7-21/h14-16,21H,3-13,17H2,
1-2H3,(H,26,31)(H,27,30)/f/h26-27H

 
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