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Oprea1_496849,Oprea1_786724,ZINC00923051,ASN 04366486, N-[(6-methyl-2-

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摘 要:Oprea1_496849,Oprea1_786724,ZINC00923051,ASN 04366486, N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(2-methylphenyl)ethyl],benzenesulfonamide,Canonical SMILES: CC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCC3=CC=CC=C3C)S(=O)(=O)C4=CC=CC=C4,InChI: InChI=1/C26H2
[Synonyms]
Oprea1_496849
Oprea1_786724
ZINC00923051
ASN 04366486

[Structure]
Oprea1_496849,Oprea1_786724,ZINC00923051,ASN 04366486, N-[(6-methyl-2-

[ Properties Computed from Structure]
Molecular Weight446.56124 [g/mol]
Molecular FormulaC26H26N2O3S
XLogP4.7
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count7
Tautomer Count2
Exact Mass446.166413
MonoIsotopic Mass446.166413
Topological Polar Surface Area66.5
Heavy Atom Count32
Formal Charge0
Complexity781
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-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(2-methylphenyl)ethyl]
benzenesulfonamide
Canonical SMILES: CC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCC3=CC=CC=C3C)S(=O)(=O)C4=CC=CC=C4
InChI: InChI=1/C26H26N2O3S/c1-19-12-13-25-22(16-19)17-23(26(29)27-25)18-28(15-
14-21-9-7-6-8-20(21)2)32(30,31)24-10-4-3-5-11-24/h3-13,16-17H,14-15,
18H2,1-2H3,(H,27,29)/f/h27H

 
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