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90074-31-0 | Quinoline, 4-[5-(butylthio)-1,3,4-oxadiazol-2-yl]-6-methyl-2-phenyl-
CAS No: 90074-31-0 Catalog No: AG006K3F MDL No:
Product Description
Catalog Number:
AG006K3F
Chemical Name:
Quinoline, 4-[5-(butylthio)-1,3,4-oxadiazol-2-yl]-6-methyl-2-phenyl-
CAS Number:
90074-31-0
Molecular Formula:
C22H21N3OS
Molecular Weight:
375.4866
IUPAC Name:
2-butylsulfanyl-5-(6-methyl-2-phenylquinolin-4-yl)-1,3,4-oxadiazole
InChI:
InChI=1S/C22H21N3OS/c1-3-4-12-27-22-25-24-21(26-22)18-14-20(16-8-6-5-7-9-16)23-19-11-10-15(2)13-17(18)19/h5-11,13-14H,3-4,12H2,1-2H3
InChI Key:
DPMWHCQEVDBPPT-UHFFFAOYSA-N
SMILES:
CCCCSc1nnc(o1)c1cc(nc2c1cc(C)cc2)c1ccccc1
Properties
Complexity:
459
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
375.141g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
375.49g/mol
Monoisotopic Mass:
375.141g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
77.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.8
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