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Oprea1_295824,Oprea1_305887,ZINC00924937,ASN 04367997, N-[(6,7-dimethy

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摘 要:Oprea1_295824,Oprea1_305887,ZINC00924937,ASN 04367997, N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)-2,,3-dihydro-1,4-benzodioxine-7-sulfonamide,Canonical SMILES: CC1=C(C=C2C(=C1)C=C(C(=O)N2)CN(CCO)S(=O)(=O)C3=CC4=C(C=C3)OCCO4)C,
[Synonyms]
Oprea1_295824
Oprea1_305887
ZINC00924937
ASN 04367997

[Structure]
Oprea1_295824,Oprea1_305887,ZINC00924937,ASN 04367997, N-[(6,7-dimethy

[ Properties Computed from Structure]
Molecular Weight444.50076 [g/mol]
Molecular FormulaC22H24N2O6S
XLogP1.7
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count6
Tautomer Count2
Exact Mass444.135507
MonoIsotopic Mass444.135507
Topological Polar Surface Area105
Heavy Atom Count31
Formal Charge0
Complexity794
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-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)-2,
3-dihydro-1,4-benzodioxine-7-sulfonamide
Canonical SMILES: CC1=C(C=C2C(=C1)C=C(C(=O)N2)CN(CCO)S(=O)(=O)C3=CC4=C(C=C3)OCCO4)C
InChI: InChI=1/C22H24N2O6S/c1-14-9-16-11-17(22(26)23-19(16)10-15(14)2)13-24(5-
6-25)31(27,28)18-3-4-20-21(12-18)30-8-7-29-20/h3-4,9-12,25H,5-8,13H2,
1-2H3,(H,23,26)/f/h23H

 
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