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Oprea1_441922,ZINC00914344,ASN 04192738, methyl,2-[(7,,8-dimethyl-2-ox

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摘 要:Oprea1_441922,ZINC00914344,ASN 04192738, methyl,2-[(7,,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl],sulfamoyl]benzoate,Canonical SMILES: CC1=C(C2=C(C=C1)C=C(C(=O)N2)CN(CC3=CC=C(C=C3)OC)S(=O)(=O)C4=CC=CC=C4C(=,O)OC)C,InChI: InChI
[Synonyms]
Oprea1_441922
ZINC00914344
ASN 04192738

[Structure]
Oprea1_441922,ZINC00914344,ASN 04192738, methyl,2-[(7,,8-dimethyl-2-ox

[ Properties Computed from Structure]
Molecular Weight520.59672 [g/mol]
Molecular FormulaC28H28N2O6S
XLogP4.2
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count9
Tautomer Count2
Exact Mass520.166807
MonoIsotopic Mass520.166807
Topological Polar Surface Area102
Heavy Atom Count37
Formal Charge0
Complexity952
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
2-[(7,
8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]
sulfamoyl]benzoate
Canonical SMILES: CC1=C(C2=C(C=C1)C=C(C(=O)N2)CN(CC3=CC=C(C=C3)OC)S(=O)(=O)C4=CC=CC=C4C(=
O)OC)C
InChI: InChI=1/C28H28N2O6S/c1-18-9-12-21-15-22(27(31)29-26(21)19(18)2)17-30(16-
20-10-13-23(35-3)14-11-20)37(33,34)25-8-6-5-7-24(25)28(32)36-4/h5-15H,
16-17H2,1-4H3,(H,29,31)/f/h29H

 
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