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ASN 03366672 1-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-

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摘 要:ASN 03366672 1-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-,ylmethyl)thiourea,Canonical SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(C3CCCCC3)C(=S)NCC4=CC=CO4,InChI: InChI=1/C24H29N3O3S/c1-2-29-20-10-11-22-17(14-20)13-18(23(28)26-22)
[Synonyms]
ASN 03366672
[Structure]
ASN 03366672 1-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-

[ Properties Computed from Structure]
Molecular Weight439.57036 [g/mol]
Molecular FormulaC24H29N3O3S
XLogP3.2
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count7
Tautomer Count4
Exact Mass439.192963
MonoIsotopic Mass439.192963
Topological Polar Surface Area66.7
Heavy Atom Count31
Formal Charge0
Complexity665
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: 1-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-
ylmethyl)thiourea
Canonical SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(C3CCCCC3)C(=S)NCC4=CC=CO4
InChI: InChI=1/C24H29N3O3S/c1-2-29-20-10-11-22-17(14-20)13-18(23(28)26-22)16-27
(19-7-4-3-5-8-19)24(31)25-15-21-9-6-12-30-21/h6,9-14,19H,2-5,7-8,
15-16H2,1H3,(H,25,31)(H,26,28)/f/h25-26H

 
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