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706804-35-5 | 5(2H)-Isoxazolone,2-[(hexahydro-1(2H)-azocinyl)carbonyl]-3-methyl-4-(1-methylethyl)-
CAS No: 706804-35-5 Catalog No: AG005GUT MDL No:
Product Description
Catalog Number:
AG005GUT
Chemical Name:
5(2H)-Isoxazolone,2-[(hexahydro-1(2H)-azocinyl)carbonyl]-3-methyl-4-(1-methylethyl)-
CAS Number:
706804-35-5
Molecular Formula:
C15H24N2O3
Molecular Weight:
280.3627
IUPAC Name:
2-(azocane-1-carbonyl)-3-methyl-4-propan-2-yl-1,2-oxazol-5-one
InChI:
InChI=1S/C15H24N2O3/c1-11(2)13-12(3)17(20-14(13)18)15(19)16-9-7-5-4-6-8-10-16/h11H,4-10H2,1-3H3
InChI Key:
IJDMRUHIMWEFHU-UHFFFAOYSA-N
SMILES:
CC(c1c(=O)on(c1C)C(=O)N1CCCCCCC1)C
Properties
Complexity:
421
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
280.179g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
280.368g/mol
Monoisotopic Mass:
280.179g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
49.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
Literature
| Title | Journal |
|---|---|
| Combining ligand-based pharmacophore modeling, quantitative structure-activity relationship analysis and in silico screening for the discovery of new potent hormone sensitive lipase inhibitors. | Journal of medicinal chemistry 20081023 |
| In vitro SAR of (5-(2H)-isoxazolonyl) ureas, potent inhibitors of hormone-sensitive lipase. | Bioorganic & medicinal chemistry letters 20040621 |
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