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ASN 03366768 3-cyclohexyl-1-cyclopentyl-1-[(6-ethoxy-2-oxo-1H-quinolin

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摘 要:ASN 03366768 3-cyclohexyl-1-cyclopentyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl],thiourea,Canonical SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(C3CCCC3)C(=S)NC4CCCCC4,InChI: InChI=1/C24H33N3O2S/c1-2-29-21-12-13-22-17(15-21)14-18(23(28)26-22)16-27,(20-
[Synonyms]
ASN 03366768
[Structure]
ASN 03366768 3-cyclohexyl-1-cyclopentyl-1-[(6-ethoxy-2-oxo-1H-quinolin

[ Properties Computed from Structure]
Molecular Weight427.60272 [g/mol]
Molecular FormulaC24H33N3O2S
XLogP4
H-Bond Donor2
H-Bond Acceptor2
Rotatable Bond Count6
Tautomer Count4
Exact Mass427.229348
MonoIsotopic Mass427.229348
Topological Polar Surface Area53.6
Heavy Atom Count30
Formal Charge0
Complexity640
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-cyclopentyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]
thiourea
Canonical SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(C3CCCC3)C(=S)NC4CCCCC4
InChI: InChI=1/C24H33N3O2S/c1-2-29-21-12-13-22-17(15-21)14-18(23(28)26-22)16-27
(20-10-6-7-11-20)24(30)25-19-8-4-3-5-9-19/h12-15,19-20H,2-11,16H2,1H3,
(H,25,30)(H,26,28)/f/h25-26H

 
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