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Oprea1_392983,Oprea1_511860,ZINC00918851,ASN 04196051, N-(1,3-benzodio

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摘 要:Oprea1_392983,Oprea1_511860,ZINC00918851,ASN 04196051, N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-fluorobenzenesulfonamide,Canonical SMILES: COC1=C(C=C2C(=C1)C=C(C(=O)N2)CN(CC3=CC4=C(C=C3)OCO4)S(=O)(=O)C5=CC=C(
[Synonyms]
Oprea1_392983
Oprea1_511860
ZINC00918851
ASN 04196051

[Structure]
Oprea1_392983,Oprea1_511860,ZINC00918851,ASN 04196051, N-(1,3-benzodio

[ Properties Computed from Structure]
Molecular Weight526.533423 [g/mol]
Molecular FormulaC26H23FN2O7S
XLogP3.1
H-Bond Donor1
H-Bond Acceptor9
Rotatable Bond Count8
Tautomer Count2
Exact Mass526.121
MonoIsotopic Mass526.121
Topological Polar Surface Area103
Heavy Atom Count37
Formal Charge0
Complexity949
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-(1,3-benzodioxol-5-ylmethyl)-N-[(6,
7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-fluorobenzenesulfonamide
Canonical SMILES: COC1=C(C=C2C(=C1)C=C(C(=O)N2)CN(CC3=CC4=C(C=C3)OCO4)S(=O)(=O)C5=CC=C(C=
C5)F)OC
InChI: InChI=1/C26H23FN2O7S/c1-33-23-11-17-10-18(26(30)28-21(17)12-24(23)34-2)
14-29(37(31,
32)20-6-4-19(27)5-7-20)13-16-3-8-22-25(9-16)36-15-35-22/h3-12H,13-15H2,
1-2H3,(H,28,30)/f/h28H

 
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