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Oprea1_282694,Oprea1_391730,MLS001211937,ZINC00411448,BAS 01365782,SMR

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摘 要:Oprea1_282694,Oprea1_391730,MLS001211937,ZINC00411448,BAS 01365782,SMR000516730,2-Ethyl-3-methyl-quinoline-4-carboxylic acid (2,5-dimethyl-phenyl)-amide, N-(2,5-dimethylphenyl)-2-ethyl-3-methylquinoline-4-carboxamide,Canonical SMILES: CCC1=NC2=CC=CC=
[Synonyms]
Oprea1_282694
Oprea1_391730
MLS001211937
ZINC00411448
BAS 01365782
SMR000516730
2-Ethyl-3-methyl-quinoline-4-carboxylic acid (2,5-dimethyl-phenyl)-amide

[Structure]
Oprea1_282694,Oprea1_391730,MLS001211937,ZINC00411448,BAS 01365782,SMR

[ Properties Computed from Structure]
Molecular Weight318.41218 [g/mol]
Molecular FormulaC21H22N2O
XLogP4.6
H-Bond Donor1
H-Bond Acceptor2
Rotatable Bond Count3
Tautomer Count4
Exact Mass318.173213
MonoIsotopic Mass318.173213
Topological Polar Surface Area42
Heavy Atom Count24
Formal Charge0
Complexity438
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: N-(2,5-dimethylphenyl)-2-ethyl-3-methylquinoline-4-carboxamide
Canonical SMILES: CCC1=NC2=CC=CC=C2C(=C1C)C(=O)NC3=C(C=CC(=C3)C)C
InChI: InChI=1/C21H22N2O/c1-5-17-15(4)20(16-8-6-7-9-18(16)22-17)21(24)23-19-12-
13(2)10-11-14(19)3/h6-12H,5H2,1-4H3,(H,23,24)/f/h23H

 
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