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ZINC00919001 5-chloro-N-[(6,,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl

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摘 要:ZINC00919001 5-chloro-N-[(6,,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-2-methyl-N-[[(2R)-oxolan-2-,yl]methyl]benzenesulfonamide,Canonical SMILES: CC1=C(C=C(C=C1)Cl)S(=O)(=O)N(CC2CCCO2)CC3=CC4=CC(=C(C=C4NC3=O)OC)OC,Isomeric SMILES: CC1=C(C=C(C=C1)Cl)
[Synonyms]
ZINC00919001
[Structure]
ZINC00919001 5-chloro-N-[(6,,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl

[ Properties Computed from Structure]
Molecular Weight506.99898 [g/mol]
Molecular FormulaC24H27ClN2O6S
XLogP2.7
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count8
Tautomer Count2
Exact Mass506.127835
MonoIsotopic Mass506.127835
Topological Polar Surface Area94.2
Heavy Atom Count34
Formal Charge0
Complexity862
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: 5-chloro-N-[(6,
7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-2-methyl-N-[[(2R)-oxolan-2-
yl]methyl]benzenesulfonamide
Canonical SMILES: CC1=C(C=C(C=C1)Cl)S(=O)(=O)N(CC2CCCO2)CC3=CC4=CC(=C(C=C4NC3=O)OC)OC
Isomeric SMILES: CC1=C(C=C(C=C1)Cl)S(=O)(=O)N(C[C@H]2CCCO2)CC3=CC4=CC(=C(C=C4NC3=O)OC)OC
InChI: InChI=1/C24H27ClN2O6S/c1-15-6-7-18(25)11-23(15)34(29,
30)27(14-19-5-4-8-33-19)13-17-9-16-10-21(31-2)22(32-3)12-20(16)26-24(17)
28/h6-7,9-12,19H,4-5,8,13-14H2,1-3H3,(H,26,28)/t19-/m1/s1/f/h26H

 
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