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ZINC00918397 N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxo

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摘 要:ZINC00918397 N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl],methyl]-2-(trifluoromethyl)benzenesulfonamide,Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3CCCO3)S(=O)(=O)C4=CC=CC=C4C(F)(F)F,Isomeric SMILES: COC1=CC2=C(C=C1)NC(=
[Synonyms]
ZINC00918397
[Structure]
ZINC00918397 N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxo

[ Properties Computed from Structure]
Molecular Weight496.49933 [g/mol]
Molecular FormulaC23H23F3N2O5S
XLogP3.2
H-Bond Donor1
H-Bond Acceptor9
Rotatable Bond Count7
Tautomer Count2
Exact Mass496.127977
MonoIsotopic Mass496.127977
Topological Polar Surface Area84.9
Heavy Atom Count34
Formal Charge0
Complexity873
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-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]
methyl]-2-(trifluoromethyl)benzenesulfonamide
Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3CCCO3)S(=O)(=O)C4=CC=CC=C4C(F)(F)F
Isomeric SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(C[C@H]3CCCO3)S(=O)(=O)C4=CC=CC=C4C(F)(F)F
InChI: InChI=1/C23H23F3N2O5S/c1-32-17-8-9-20-15(12-17)11-16(22(29)27-20)13-28
(14-18-5-4-10-33-18)34(30,31)21-7-3-2-6-19(21)23(24,25)26/h2-3,6-9,
11-12,18H,4-5,10,13-14H2,1H3,(H,27,29)/t18-/m1/s1/f/h27H

 
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