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ASN 03366722 3-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-

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摘 要:ASN 03366722 3-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-,4-ylpropyl)thiourea,Canonical SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCCN3CCOCC3)C(=S)NC4CCCCC4,InChI: InChI=1/C26H38N4O3S/c1-2-33-23-9-10-24-20(18-23)17-21(25(31)
[Synonyms]
ASN 03366722
[Structure]
ASN 03366722 3-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-

[ Properties Computed from Structure]
Molecular Weight486.66992 [g/mol]
Molecular FormulaC26H38N4O3S
XLogP2.6
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count9
Tautomer Count4
Exact Mass486.266462
MonoIsotopic Mass486.266462
Topological Polar Surface Area66.1
Heavy Atom Count34
Formal Charge0
Complexity706
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-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-
4-ylpropyl)thiourea
Canonical SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCCN3CCOCC3)C(=S)NC4CCCCC4
InChI: InChI=1/C26H38N4O3S/c1-2-33-23-9-10-24-20(18-23)17-21(25(31)28-24)19-30
(12-6-11-29-13-15-32-16-14-29)26(34)27-22-7-4-3-5-8-22/h9-10,17-18,22H,
2-8,11-16,19H2,1H3,(H,27,34)(H,28,31)/f/h27-28H

 
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