3-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-oxadiazole

• ChemBase ID: 116037
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: n1c(onc1C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: Cc1noc(n1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C14H12N2O/c1-10-15-14(17-16-10)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8H,9H2,1H3
• InChIKey: RXVQFRJYRXWOOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-oxadiazole
• Synonyms: 3-methyl-5-(1-naphthylmethyl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD21091822
• PubChem SID: 162100817
• PubChem CID: 52903743

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3206267
• LogD (pH = 7.4): 3.320627
• Log P: 3.320627
• Molar Refractivity: 66.9113 cm^3
• Polarizability: 26.07656 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.378

Product Information

• Purity: 95+%