1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(methylamino)ethan-1-one

• ChemBase ID: 6184
• Molecular Formular: C9H15N3O2
• Molecular Mass: 197.2343
• Monoisotopic Mass: 197.11642674
• SMILES: N(CC(=O)c1nnc(o1)C(C)(C)C)C
• Canonical SMILES: CNCC(=O)c1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C9H15N3O2/c1-9(2,3)8-12-11-7(14-8)6(13)5-10-4/h10H,5H2,1-4H3
• InChIKey: CLBJJWUUSJAAPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(methylamino)ethan-1-one
• IUPAC Traditional name: 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(methylamino)ethanone
• Synonyms: 1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)-2-(METHYLAMINO)ETHANONE

Database IDs

• PubChem SID: 160969609; 99445047
• PubChem CID: 6852124

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.720079
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5195271
• LogD (pH = 7.4): 0.04358139
• Log P: 0.32092965
• Molar Refractivity: 53.141 cm^3
• Polarizability: 19.886644 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.69
• LOG S: -2.24
• Solubility (Water): 1.14e+00 g/l

DETAILS

DrugBank - DB08576

Drug information: experimental