2-chloro-N-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]acetamide

• ChemBase ID: 260517
• Molecular Formular: C8H6ClN3O3
• Molecular Mass: 227.60454
• Monoisotopic Mass: 227.00976875
• SMILES: c1(oc(nn1)NC(=O)CCl)c1occc1
• Canonical SMILES: ClCC(=O)Nc1nnc(o1)c1ccco1
• InChI: InChI=1S/C8H6ClN3O3/c9-4-6(13)10-8-12-11-7(15-8)5-2-1-3-14-5/h1-3H,4H2,(H,10,12,13)
• InChIKey: WMCUWNPKBHNFLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]acetamide
• Synonyms: 2-chloro-N-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]acetamide

Database IDs

• MDL Number: MFCD20441503
• PubChem SID: 164316427
• PubChem CID: 54592448

CALCULATED PROPERTIES

• Acid pKa: 9.581716
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49897242
• LogD (pH = 7.4): 0.4963003
• Log P: 0.49900663
• Molar Refractivity: 63.5656 cm^3
• Polarizability: 19.52889 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 0.952

Product Information

• Purity: 95%