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Oprea1_243070,Oprea1_359146,ZINC00923469,ASN 04367243, N-[(6,,7-dimeth

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摘 要:Oprea1_243070,Oprea1_359146,ZINC00923469,ASN 04367243, N-[(6,,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)-4-,methoxybenzenesulfonamide,Canonical SMILES: COC1=CC=C(C=C1)S(=O)(=O)N(CCO)CC2=CC3=CC(=C(C=C3NC2=O)OC)OC,InChI: InChI=1/C21H
[Synonyms]
Oprea1_243070
Oprea1_359146
ZINC00923469
ASN 04367243

[Structure]
Oprea1_243070,Oprea1_359146,ZINC00923469,ASN 04367243, N-[(6,,7-dimeth

[ Properties Computed from Structure]
Molecular Weight448.48946 [g/mol]
Molecular FormulaC21H24N2O7S
XLogP0.7
H-Bond Donor2
H-Bond Acceptor8
Rotatable Bond Count9
Tautomer Count2
Exact Mass448.130422
MonoIsotopic Mass448.130422
Topological Polar Surface Area114
Heavy Atom Count31
Formal Charge0
Complexity743
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-
methoxybenzenesulfonamide
Canonical SMILES: COC1=CC=C(C=C1)S(=O)(=O)N(CCO)CC2=CC3=CC(=C(C=C3NC2=O)OC)OC
InChI: InChI=1/C21H24N2O7S/c1-28-16-4-6-17(7-5-16)31(26,
27)23(8-9-24)13-15-10-14-11-19(29-2)20(30-3)12-18(14)22-21(15)25/h4-7,
10-12,24H,8-9,13H2,1-3H3,(H,22,25)/f/h22H

 
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