phenyl N-(5-methyl-1,2,4-oxadiazol-3-yl)carbamate

• ChemBase ID: 248412
• Molecular Formular: C10H9N3O3
• Molecular Mass: 219.19676
• Monoisotopic Mass: 219.06439116
• SMILES: n1c(NC(=O)Oc2ccccc2)noc1C
• Canonical SMILES: O=C(Nc1noc(n1)C)Oc1ccccc1
• InChI: InChI=1S/C10H9N3O3/c1-7-11-9(13-16-7)12-10(14)15-8-5-3-2-4-6-8/h2-6H,1H3,(H,12,13,14)
• InChIKey: DKWHEFYVRPQWHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl N-(5-methyl-1,2,4-oxadiazol-3-yl)carbamate
• IUPAC Traditional name: phenyl N-(5-methyl-1,2,4-oxadiazol-3-yl)carbamate
• Synonyms: phenyl N-(5-methyl-1,2,4-oxadiazol-3-yl)carbamate

Database IDs

• PubChem SID: 164304322
• PubChem CID: 71758481

CALCULATED PROPERTIES

• Acid pKa: 13.134944
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9680823
• LogD (pH = 7.4): 1.9680815
• Log P: 1.9680823
• Molar Refractivity: 57.325 cm^3
• Polarizability: 20.604002 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.796

Product Information

• Purity: 95%