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Oprea1_533926,Oprea1_766507,ZINC00924870,ASN 04367823, N-[(7-methyl-2-

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摘 要:Oprea1_533926,Oprea1_766507,ZINC00924870,ASN 04367823, N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(2-methylphenyl)ethyl]-,2,3-dihydro-1,4-benzodioxine-7-sulfonamide,Canonical SMILES: CC1=CC2=C(C=C1)C=C(C(=O)N2)CN(CCC3=CC=CC=C3C)S(=O)(=O)C4=CC5=
[Synonyms]
Oprea1_533926
Oprea1_766507
ZINC00924870
ASN 04367823

[Structure]
Oprea1_533926,Oprea1_766507,ZINC00924870,ASN 04367823, N-[(7-methyl-2-

[ Properties Computed from Structure]
Molecular Weight504.59732 [g/mol]
Molecular FormulaC28H28N2O5S
XLogP4.3
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count7
Tautomer Count2
Exact Mass504.171893
MonoIsotopic Mass504.171893
Topological Polar Surface Area84.9
Heavy Atom Count36
Formal Charge0
Complexity915
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-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(2-methylphenyl)ethyl]-
2,3-dihydro-1,4-benzodioxine-7-sulfonamide
Canonical SMILES: CC1=CC2=C(C=C1)C=C(C(=O)N2)CN(CCC3=CC=CC=C3C)S(=O)(=O)C4=CC5=C(C=C4)
OCCO5
InChI: InChI=1/C28H28N2O5S/c1-19-7-8-22-16-23(28(31)29-25(22)15-19)18-30(12-11-
21-6-4-3-5-20(21)2)36(32,33)24-9-10-26-27(17-24)35-14-13-34-26/h3-10,
15-17H,11-14,18H2,1-2H3,(H,29,31)/f/h29H

 
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