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Oprea1_750256,ZINC00918463,ASN 04195401, ethyl,4-[(6-methoxy-2-oxo-1H-

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摘 要:Oprea1_750256,ZINC00918463,ASN 04195401, ethyl,4-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[2-(2-methylphenyl)ethyl],sulfamoyl]benzoate,Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N(CCC2=CC=CC=C2C)CC3=CC4=C(C=CC(=C4)OC),NC3=O,InChI: InChI=1/C29H3
[Synonyms]
Oprea1_750256
ZINC00918463
ASN 04195401

[Structure]
Oprea1_750256,ZINC00918463,ASN 04195401, ethyl,4-[(6-methoxy-2-oxo-1H-

[ Properties Computed from Structure]
Molecular Weight534.6233 [g/mol]
Molecular FormulaC29H30N2O6S
XLogP4.5
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count11
Tautomer Count2
Exact Mass534.182457
MonoIsotopic Mass534.182457
Topological Polar Surface Area102
Heavy Atom Count38
Formal Charge0
Complexity953
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: ethyl
4-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[2-(2-methylphenyl)ethyl]
sulfamoyl]benzoate
Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N(CCC2=CC=CC=C2C)CC3=CC4=C(C=CC(=C4)OC)
NC3=O
InChI: InChI=1/C29H30N2O6S/c1-4-37-29(33)22-9-12-26(13-10-22)38(34,
35)31(16-15-21-8-6-5-7-20(21)2)19-24-17-23-18-25(36-3)11-14-27(23)30-28
(24)32/h5-14,17-18H,4,15-16,19H2,1-3H3,(H,30,32)/f/h30H

 
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