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Oprea1_659716,Oprea1_731073,ZINC00919440,ASN 04196828, methyl,4-[(7-ox

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摘 要:Oprea1_659716,Oprea1_731073,ZINC00919440,ASN 04196828, methyl,4-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,,3-g]quinolin-8-yl)methyl-(pyridin-3-ylmethyl)sulfamoyl]benzoate,Canonical SMILES: COC(=O)C1=CC=C(C=C1)S(=O)(=O)N(CC2=CN=CC=C2)CC3=CC4=CC5=C(C=C4NC3
[Synonyms]
Oprea1_659716
Oprea1_731073
ZINC00919440
ASN 04196828

[Structure]
Oprea1_659716,Oprea1_731073,ZINC00919440,ASN 04196828, methyl,4-[(7-ox

[ Properties Computed from Structure]
Molecular Weight521.54172 [g/mol]
Molecular FormulaC26H23N3O7S
XLogP2
H-Bond Donor1
H-Bond Acceptor9
Rotatable Bond Count8
Tautomer Count2
Exact Mass521.125671
MonoIsotopic Mass521.125671
Topological Polar Surface Area124
Heavy Atom Count37
Formal Charge0
Complexity973
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: methyl
4-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,
3-g]quinolin-8-yl)methyl-(pyridin-3-ylmethyl)sulfamoyl]benzoate
Canonical SMILES: COC(=O)C1=CC=C(C=C1)S(=O)(=O)N(CC2=CN=CC=C2)CC3=CC4=CC5=C(C=C4NC3=O)
OCCO5
InChI: InChI=1/C26H23N3O7S/c1-34-26(31)18-4-6-21(7-5-18)37(32,
33)29(15-17-3-2-8-27-14-17)16-20-11-19-12-23-24(36-10-9-35-23)13-22(19)
28-25(20)30/h2-8,11-14H,9-10,15-16H2,1H3,(H,28,30)/f/h28H

 
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