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Oprea1_081355,Oprea1_087701,ZINC00924930,ASN 04367979, N-[(5,,7-dimeth

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摘 要:Oprea1_081355,Oprea1_087701,ZINC00924930,ASN 04367979, N-[(5,,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,,3-dihydro-1,4-benzodioxine-7-sulfonamide,Canonical SMILES: CC1=CC(=C2C=C(C(=O)NC2=C1)CN(CC3=CC=CS3)S(=O)(=O)C4=CC5=C(C=
[Synonyms]
Oprea1_081355
Oprea1_087701
ZINC00924930
ASN 04367979

[Structure]
Oprea1_081355,Oprea1_087701,ZINC00924930,ASN 04367979, N-[(5,,7-dimeth

[ Properties Computed from Structure]
Molecular Weight496.59846 [g/mol]
Molecular FormulaC25H24N2O5S2
XLogP3.2
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count6
Tautomer Count2
Exact Mass496.112663
MonoIsotopic Mass496.112663
Topological Polar Surface Area84.9
Heavy Atom Count34
Formal Charge0
Complexity888
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-[(5,
7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,
3-dihydro-1,4-benzodioxine-7-sulfonamide
Canonical SMILES: CC1=CC(=C2C=C(C(=O)NC2=C1)CN(CC3=CC=CS3)S(=O)(=O)C4=CC5=C(C=C4)OCCO5)C
InChI: InChI=1/C25H24N2O5S2/c1-16-10-17(2)21-12-18(25(28)26-22(21)11-16)14-27
(15-19-4-3-9-33-19)34(29,30)20-5-6-23-24(13-20)32-8-7-31-23/h3-6,9-13H,
7-8,14-15H2,1-2H3,(H,26,28)/f/h26H

 
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