3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 33517
• Molecular Formular: C16H13ClN4O2
• Molecular Mass: 328.75302
• Monoisotopic Mass: 328.07270336
• SMILES: n1c(noc1CCl)c1cc(C(=O)NCc2ncccc2)ccc1
• Canonical SMILES: ClCc1onc(n1)c1cccc(c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C16H13ClN4O2/c17-9-14-20-15(21-23-14)11-4-3-5-12(8-11)16(22)19-10-13-6-1-2-7-18-13/h1-8H,9-10H2,(H,19,22)
• InChIKey: BTVMZLWTOAIYRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026837
• PubChem SID: 160996824
• PubChem CID: 25219256

CALCULATED PROPERTIES

• Acid pKa: 14.536041
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.580529
• LogD (pH = 7.4): 2.598371
• Log P: 2.5986037
• Molar Refractivity: 97.1877 cm^3
• Polarizability: 32.77763 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false