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Oprea1_367556,ASN 03367614, 3-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinol

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摘 要:Oprea1_367556,ASN 03367614, 3-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-,morpholin-4-ylpropyl)urea,Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCCN3CCOCC3)C(=O)NC4CCCCC4,InChI: InChI=1/C25H36N4O4/c1-32-22-8-9-23-19(17-22)16-20
[Synonyms]
Oprea1_367556
ASN 03367614

[Structure]
Oprea1_367556,ASN 03367614, 3-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinol

[ Properties Computed from Structure]
Molecular Weight456.57774 [g/mol]
Molecular FormulaC25H36N4O4
XLogP1.9
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count8
Tautomer Count4
Exact Mass456.273656
MonoIsotopic Mass456.273656
Topological Polar Surface Area83.1
Heavy Atom Count33
Formal Charge0
Complexity688
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-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-
morpholin-4-ylpropyl)urea
Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCCN3CCOCC3)C(=O)NC4CCCCC4
InChI: InChI=1/C25H36N4O4/c1-32-22-8-9-23-19(17-22)16-20(24(30)27-23)18-29(11-
5-10-28-12-14-33-15-13-28)25(31)26-21-6-3-2-4-7-21/h8-9,16-17,21H,2-7,
10-15,18H2,1H3,(H,26,31)(H,27,30)/f/h26-27H

 
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