3-(phenoxymethyl)-N-(propan-2-yl)-1,2,4-oxadiazol-5-amine

• ChemBase ID: 243325
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: n1c(onc1COc1ccccc1)NC(C)C
• Canonical SMILES: CC(Nc1onc(n1)COc1ccccc1)C
• InChI: InChI=1S/C12H15N3O2/c1-9(2)13-12-14-11(15-17-12)8-16-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,14,15)
• InChIKey: OBPQTOSUZWEIMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenoxymethyl)-N-(propan-2-yl)-1,2,4-oxadiazol-5-amine
• IUPAC Traditional name: N-isopropyl-3-(phenoxymethyl)-1,2,4-oxadiazol-5-amine
• Synonyms: 3-(phenoxymethyl)-N-(propan-2-yl)-1,2,4-oxadiazol-5-amine

Database IDs

• MDL Number: MFCD17376906
• PubChem SID: 164299235
• PubChem CID: 55103539

CALCULATED PROPERTIES

• Acid pKa: 10.317136
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7984788
• LogD (pH = 7.4): 2.7979784
• Log P: 2.7984853
• Molar Refractivity: 66.0951 cm^3
• Polarizability: 24.22196 Å^3
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 2.821

Product Information

• Purity: 95%