2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide

• ChemBase ID: 232304
• Molecular Formular: C12H12ClN3O3
• Molecular Mass: 281.69498
• Monoisotopic Mass: 281.05671894
• SMILES: n1c(noc1CCl)CC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Cc1noc(n1)CCl
• InChI: InChI=1S/C12H12ClN3O3/c1-18-9-5-3-2-4-8(9)14-11(17)6-10-15-12(7-13)19-16-10/h2-5H,6-7H2,1H3,(H,14,17)
• InChIKey: KOOCVRIEGRTBNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide
• IUPAC Traditional name: 2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide
• Synonyms: 2-(5-Chloromethyl-[1,2,4]oxadiazol-3-yl)-N-(2-methoxy-phenyl)-acetamide

Database IDs

• MDL Number: MFCD04621471
• PubChem SID: 164288214
• PubChem CID: 2393494

CALCULATED PROPERTIES

• Acid pKa: 12.241333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2173512
• LogD (pH = 7.4): 2.2173452
• Log P: 2.2173512
• Molar Refractivity: 71.577 cm^3
• Polarizability: 26.22106 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 0.098

Product Information

• Purity: 95%