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Oprea1_129981,Oprea1_281012,ZINC00923248,ASN 04366801, N-[(6,,7-dimeth

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摘 要:Oprea1_129981,Oprea1_281012,ZINC00923248,ASN 04366801, N-[(6,,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)-4-,methylbenzenesulfonamide,Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)N(CCO)CC2=CC3=CC(=C(C=C3NC2=O)OC)OC,InChI: InChI=1/C21H24
[Synonyms]
Oprea1_129981
Oprea1_281012
ZINC00923248
ASN 04366801

[Structure]
Oprea1_129981,Oprea1_281012,ZINC00923248,ASN 04366801, N-[(6,,7-dimeth

[ Properties Computed from Structure]
Molecular Weight432.49006 [g/mol]
Molecular FormulaC21H24N2O6S
XLogP1.2
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count8
Tautomer Count2
Exact Mass432.135507
MonoIsotopic Mass432.135507
Topological Polar Surface Area105
Heavy Atom Count30
Formal Charge0
Complexity726
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-[(6,
7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)-4-
methylbenzenesulfonamide
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)N(CCO)CC2=CC3=CC(=C(C=C3NC2=O)OC)OC
InChI: InChI=1/C21H24N2O6S/c1-14-4-6-17(7-5-14)30(26,
27)23(8-9-24)13-16-10-15-11-19(28-2)20(29-3)12-18(15)22-21(16)25/h4-7,
10-12,24H,8-9,13H2,1-3H3,(H,22,25)/f/h22H

 
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