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Oprea1_834171 3-cyclohexyl-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-di

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摘 要:Oprea1_834171 3-cyclohexyl-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea,Canonical SMILES: C1CCC(CC1)NC(=O)N(CCCN2CCOCC2)CC3=CC4=CC5=C(C=C4NC3=O)OCCO5,InChI: InChI=1/C26H36N4O5/c31-25-20(15-19-16-23
[Synonyms]
Oprea1_834171
[Structure]
Oprea1_834171 3-cyclohexyl-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-di

[ Properties Computed from Structure]
Molecular Weight484.58784 [g/mol]
Molecular FormulaC26H36N4O5
XLogP1.6
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count7
Tautomer Count4
Exact Mass484.26857
MonoIsotopic Mass484.26857
Topological Polar Surface Area92.4
Heavy Atom Count35
Formal Charge0
Complexity765
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-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,
4]dioxino[2,3-g]quinolin-8-yl)methyl]urea
Canonical SMILES: C1CCC(CC1)NC(=O)N(CCCN2CCOCC2)CC3=CC4=CC5=C(C=C4NC3=O)OCCO5
InChI: InChI=1/C26H36N4O5/c31-25-20(15-19-16-23-24(17-22(19)28-25)35-14-13-34-
23)18-30(8-4-7-29-9-11-33-12-10-29)26(32)27-21-5-2-1-3-6-21/h15-17,21H,
1-14,18H2,(H,27,32)(H,28,31)/f/h27-28H

 
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