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Oprea1_024967,Oprea1_506424,ZINC00923290,ASN 04366889, N-cyclohexyl-N-

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摘 要:Oprea1_024967,Oprea1_506424,ZINC00923290,ASN 04366889, N-cyclohexyl-N-[(5,,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide,Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)N(CC2=CC3=C(C=C(C=C3NC2=O)C)C)C4CCCCC4,InChI: InChI=1/C25H30N2O3S
[Synonyms]
Oprea1_024967
Oprea1_506424
ZINC00923290
ASN 04366889

[Structure]
Oprea1_024967,Oprea1_506424,ZINC00923290,ASN 04366889, N-cyclohexyl-N-

[ Properties Computed from Structure]
Molecular Weight438.5823 [g/mol]
Molecular FormulaC25H30N2O3S
XLogP5.1
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count2
Exact Mass438.197714
MonoIsotopic Mass438.197714
Topological Polar Surface Area66.5
Heavy Atom Count31
Formal Charge0
Complexity773
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: N-cyclohexyl-N-[(5,
7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)N(CC2=CC3=C(C=C(C=C3NC2=O)C)C)C4CCCCC4
InChI: InChI=1/C25H30N2O3S/c1-17-9-11-22(12-10-17)31(29,
30)27(21-7-5-4-6-8-21)16-20-15-23-19(3)13-18(2)14-24(23)26-25(20)28/h9-
15,21H,4-8,16H2,1-3H3,(H,26,28)/f/h26H

 
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