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ZINC00923397 N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2,4,,6-tr

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摘 要:ZINC00923397 N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2,4,,6-trimethyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide,Canonical SMILES: CC1=C(C2=C(C=C1)C=C(C(=O)N2)CN(CC3CCCO3)S(=O)(=O)C4=C(C=C(C=C4C)C)C)C,Isomeric SMILES: CC1=C(C2=C(C=C1)C=C(
[Synonyms]
ZINC00923397
[Structure]
ZINC00923397 N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2,4,,6-tr

[ Properties Computed from Structure]
Molecular Weight468.60828 [g/mol]
Molecular FormulaC26H32N2O4S
XLogP3.9
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count2
Exact Mass468.208278
MonoIsotopic Mass468.208278
Topological Polar Surface Area75.7
Heavy Atom Count33
Formal Charge0
Complexity839
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2,4,
6-trimethyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
Canonical SMILES: CC1=C(C2=C(C=C1)C=C(C(=O)N2)CN(CC3CCCO3)S(=O)(=O)C4=C(C=C(C=C4C)C)C)C
Isomeric SMILES: CC1=C(C2=C(C=C1)C=C(C(=O)N2)CN(C[C@@H]3CCCO3)S(=O)(=O)C4=C(C=C(C=C4C)C)
C)C
InChI: InChI=1/C26H32N2O4S/c1-16-11-18(3)25(19(4)12-16)33(30,
31)28(15-23-7-6-10-32-23)14-22-13-21-9-8-17(2)20(5)24(21)27-26(22)29/h8-
9,11-13,23H,6-7,10,14-15H2,1-5H3,(H,27,29)/t23-/m0/s1/f/h27H

 
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