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MLS000555298,ZINC00920340,ASN 04261643,SMR000172729,2-Ethyl-3-methyl-q

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摘 要:MLS000555298,ZINC00920340,ASN 04261643,SMR000172729,2-Ethyl-3-methyl-quinoline-4-carboxylic acid quinolin-8-yl ester, quinolin-8-yl 2-ethyl-3-methylquinoline-4-carboxylate,Canonical SMILES: CCC1=NC2=CC=CC=C2C(=C1C)C(=O)OC3=CC=CC4=C3N=CC=C4,InChI: InC
[Synonyms]
MLS000555298
ZINC00920340
ASN 04261643
SMR000172729
2-Ethyl-3-methyl-quinoline-4-carboxylic acid quinolin-8-yl ester

[Structure]
MLS000555298,ZINC00920340,ASN 04261643,SMR000172729,2-Ethyl-3-methyl-q

[ Properties Computed from Structure]
Molecular Weight342.39052 [g/mol]
Molecular FormulaC22H18N2O2
XLogP4.5
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count4
Tautomer Count2
Exact Mass342.136828
MonoIsotopic Mass342.136828
Topological Polar Surface Area52.1
Heavy Atom Count26
Formal Charge0
Complexity497
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: quinolin-8-yl 2-ethyl-3-methylquinoline-4-carboxylate
Canonical SMILES: CCC1=NC2=CC=CC=C2C(=C1C)C(=O)OC3=CC=CC4=C3N=CC=C4
InChI: InChI=1/C22H18N2O2/c1-3-17-14(2)20(16-10-4-5-11-18(16)24-17)22(25)26-19-
12-6-8-15-9-7-13-23-21(15)19/h4-13H,3H2,1-2H3

 
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