3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-cyclopropyl-4-methoxybenzamide

• ChemBase ID: 33531
• Molecular Formular: C14H14ClN3O3
• Molecular Mass: 307.73226
• Monoisotopic Mass: 307.072369
• SMILES: c1(nc(on1)CCl)c1cc(C(=O)NC2CC2)ccc1OC
• Canonical SMILES: COc1ccc(cc1c1noc(n1)CCl)C(=O)NC1CC1
• InChI: InChI=1S/C14H14ClN3O3/c1-20-11-5-2-8(14(19)16-9-3-4-9)6-10(11)13-17-12(7-15)21-18-13/h2,5-6,9H,3-4,7H2,1H3,(H,16,19)
• InChIKey: JYTXGDRKJGUTFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-cyclopropyl-4-methoxybenzamide
• IUPAC Traditional name: 3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-cyclopropyl-4-methoxybenzamide
• Synonyms: 3-[5-(Chloromethyl)-1,2,4-oxadiazol-3-yl]-N-cyclopropyl-4-methoxybenzamide

Database IDs

• MDL Number: MFCD12026851
• PubChem SID: 160996838
• PubChem CID: 25219270

CALCULATED PROPERTIES

• Acid pKa: 14.986954
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1871188
• LogD (pH = 7.4): 2.187119
• Log P: 2.187119
• Molar Refractivity: 88.9286 cm^3
• Polarizability: 29.615606 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false