1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)-2-(METHYLAMINO)ETHANONE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R’, where R = aryl group and R’=alkyl group.

Aryl alkyl ketones

Organic compounds

Organooxygen compounds

Carbonyl compounds

Ketones

Calculated Property

kind Value Source
logP 0.69 ALOGPS
logS -2.2 ALOGPS
Water Solubility 1.14e+00 g/l ALOGPS
logP 0.32 ChemAxon
IUPAC Name 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(methylamino)ethan-1-one ChemAxon
Traditional IUPAC Name 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(methylamino)ethanone ChemAxon
Molecular Weight 197.2343 ChemAxon
Monoisotopic Weight 197.116426739 ChemAxon
SMILES CNCC(=O)C1=NN=C(O1)C(C)(C)C ChemAxon
Molecular Formula C9H15N3O2 ChemAxon
InChI InChI=1S/C9H15N3O2/c1-9(2,3)8-12-11-7(14-8)6(13)5-10-4/h10H,5H2,1-4H3 ChemAxon
InChIKey InChIKey=CLBJJWUUSJAAPJ-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 68.02 ChemAxon
Refractivity 53.14 ChemAxon
Polarizability 20.96 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 14.72 ChemAxon
pKa (strongest basic) 7.35 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Proline iminopeptidase : in Serratia marcescens