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Oprea1_152357,ZINC00919370,ASN 04196778, 2-fluoro-N-[(7-oxo-3,6-dihydr

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摘 要:Oprea1_152357,ZINC00919370,ASN 04196778, 2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,,3-g]quinolin-8-yl)methyl]-N-(phenylmethyl)benzenesulfonamide,Canonical SMILES: C1COC2=C(O1)C=C3C=C(C(=O)NC3=C2)CN(CC4=CC=CC=C4)S(=O)(=O)C5=CC=CC=C5F,InChI: InC
[Synonyms]
Oprea1_152357
ZINC00919370
ASN 04196778

[Structure]
Oprea1_152357,ZINC00919370,ASN 04196778, 2-fluoro-N-[(7-oxo-3,6-dihydr

[ Properties Computed from Structure]
Molecular Weight480.508043 [g/mol]
Molecular FormulaC25H21FN2O5S
XLogP3.5
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count6
Tautomer Count2
Exact Mass480.115521
MonoIsotopic Mass480.115521
Topological Polar Surface Area84.9
Heavy Atom Count34
Formal Charge0
Complexity869
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: 2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,
3-g]quinolin-8-yl)methyl]-N-(phenylmethyl)benzenesulfonamide
Canonical SMILES: C1COC2=C(O1)C=C3C=C(C(=O)NC3=C2)CN(CC4=CC=CC=C4)S(=O)(=O)C5=CC=CC=C5F
InChI: InChI=1/C25H21FN2O5S/c26-20-8-4-5-9-24(20)34(30,
31)28(15-17-6-2-1-3-7-17)16-19-12-18-13-22-23(33-11-10-32-22)14-21(18)
27-25(19)29/h1-9,12-14H,10-11,15-16H2,(H,27,29)/f/h27H

 
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