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Oprea1_798252,ASN 04195912, 2-chloro-N-cyclohexyl-N-[(6,,7-dimethoxy-2

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摘 要:Oprea1_798252,ASN 04195912, 2-chloro-N-cyclohexyl-N-[(6,,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide,Canonical SMILES: COC1=C(C=C2C(=C1)C=C(C(=O)N2)CN(C3CCCCC3)S(=O)(=O)C4=CC=CC=C4Cl)OC,InChI: InChI=1/C24H27ClN2O5S/c1-31-21-13-16-12-
[Synonyms]
Oprea1_798252
ASN 04195912

[Structure]
Oprea1_798252,ASN 04195912, 2-chloro-N-cyclohexyl-N-[(6,,7-dimethoxy-2

[ Properties Computed from Structure]
Molecular Weight490.99958 [g/mol]
Molecular FormulaC24H27ClN2O5S
XLogP4
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count7
Tautomer Count2
Exact Mass490.13292
MonoIsotopic Mass490.13292
Topological Polar Surface Area84.9
Heavy Atom Count33
Formal Charge0
Complexity823
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: 2-chloro-N-cyclohexyl-N-[(6,
7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
Canonical SMILES: COC1=C(C=C2C(=C1)C=C(C(=O)N2)CN(C3CCCCC3)S(=O)(=O)C4=CC=CC=C4Cl)OC
InChI: InChI=1/C24H27ClN2O5S/c1-31-21-13-16-12-17(24(28)26-20(16)14-22(21)32-2)
15-27(18-8-4-3-5-9-18)33(29,30)23-11-7-6-10-19(23)25/h6-7,10-14,18H,3-5,
8-9,15H2,1-2H3,(H,26,28)/f/h26H

 
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