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Oprea1_336464,Oprea1_817406, N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)m

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摘 要:Oprea1_336464,Oprea1_817406, N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(furan-2-ylmethyl)-2,,3-dihydro-1,4-benzodioxine-7-sulfonamide,Canonical SMILES: CC1=C(C2=C(C=C1)C=C(C(=O)N2)CN(CC3=CC=CO3)S(=O)(=O)C4=CC5=C(C=C4)OCCO5)C,InChI: InChI=1/C2
[Synonyms]
Oprea1_336464
Oprea1_817406

[Structure]
Oprea1_336464,Oprea1_817406, N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)m

[ Properties Computed from Structure]
Molecular Weight480.53286 [g/mol]
Molecular FormulaC25H24N2O6S
XLogP2.6
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count6
Tautomer Count2
Exact Mass480.135507
MonoIsotopic Mass480.135507
Topological Polar Surface Area98.1
Heavy Atom Count34
Formal Charge0
Complexity886
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-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(furan-2-ylmethyl)-2,
3-dihydro-1,4-benzodioxine-7-sulfonamide
Canonical SMILES: CC1=C(C2=C(C=C1)C=C(C(=O)N2)CN(CC3=CC=CO3)S(=O)(=O)C4=CC5=C(C=C4)OCCO5)C
InChI: InChI=1/C25H24N2O6S/c1-16-5-6-18-12-19(25(28)26-24(18)17(16)2)14-27(15-
20-4-3-9-31-20)34(29,30)21-7-8-22-23(13-21)33-11-10-32-22/h3-9,12-13H,
10-11,14-15H2,1-2H3,(H,26,28)/f/h26H

 
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