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Oprea1_075040,ZINC00918667,ASN 04195904, methyl,4-[cyclohexyl-[(6,,7-d

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摘 要:Oprea1_075040,ZINC00918667,ASN 04195904, methyl,4-[cyclohexyl-[(6,,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate,Canonical SMILES: COC1=C(C=C2C(=C1)C=C(C(=O)N2)CN(C3CCCCC3)S(=O)(=O)C4=CC=C(C=C4)C(=O)OC),OC,InChI: InChI=1/C26H30N2O7S/c1
[Synonyms]
Oprea1_075040
ZINC00918667
ASN 04195904

[Structure]
Oprea1_075040,ZINC00918667,ASN 04195904, methyl,4-[cyclohexyl-[(6,,7-d

[ Properties Computed from Structure]
Molecular Weight514.5906 [g/mol]
Molecular FormulaC26H30N2O7S
XLogP3.3
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count9
Tautomer Count2
Exact Mass514.177372
MonoIsotopic Mass514.177372
Topological Polar Surface Area111
Heavy Atom Count36
Formal Charge0
Complexity917
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: methyl
4-[cyclohexyl-[(6,
7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate
Canonical SMILES: COC1=C(C=C2C(=C1)C=C(C(=O)N2)CN(C3CCCCC3)S(=O)(=O)C4=CC=C(C=C4)C(=O)OC)
OC
InChI: InChI=1/C26H30N2O7S/c1-33-23-14-18-13-19(25(29)27-22(18)15-24(23)34-2)
16-28(20-7-5-4-6-8-20)36(31,32)21-11-9-17(10-12-21)26(30)35-3/h9-15,20H,
4-8,16H2,1-3H3,(H,27,29)/f/h27H

 
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