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ASN 03367205 3-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]

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摘 要:ASN 03367205 3-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-,morpholin-4-ylpropyl)thiourea,Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCCN3CCOCC3)C(=S)NC4CCCCC4,InChI: InChI=1/C25H36N4O3S/c1-31-22-8-9-23-19(17-22)16-20(24(30)27-
[Synonyms]
ASN 03367205
[Structure]
ASN 03367205 3-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]

[ Properties Computed from Structure]
Molecular Weight472.64334 [g/mol]
Molecular FormulaC25H36N4O3S
XLogP2.1
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count8
Tautomer Count4
Exact Mass472.250812
MonoIsotopic Mass472.250812
Topological Polar Surface Area66.1
Heavy Atom Count33
Formal Charge0
Complexity691
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)thiourea
Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCCN3CCOCC3)C(=S)NC4CCCCC4
InChI: InChI=1/C25H36N4O3S/c1-31-22-8-9-23-19(17-22)16-20(24(30)27-23)18-29(11-
5-10-28-12-14-32-15-13-28)25(33)26-21-6-3-2-4-7-21/h8-9,16-17,21H,2-7,
10-15,18H2,1H3,(H,26,33)(H,27,30)/f/h26-27H

 
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