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

• ChemBase ID: 269259
• Molecular Formular: C8H10ClN3O3
• Molecular Mass: 231.6363
• Monoisotopic Mass: 231.04106888
• SMILES: o1c(nnc1NC(=O)CCl)C1OCCC1
• Canonical SMILES: ClCC(=O)Nc1nnc(o1)C1CCCO1
• InChI: InChI=1S/C8H10ClN3O3/c9-4-6(13)10-8-12-11-7(15-8)5-2-1-3-14-5/h5H,1-4H2,(H,10,12,13)
• InChIKey: DCVMRUJYKDAOHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16817535
• PubChem SID: 164325169
• PubChem CID: 50988894

CALCULATED PROPERTIES

• Acid pKa: 9.536808
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.019351246
• LogD (pH = 7.4): -0.022313334
• Log P: -0.019313335
• Molar Refractivity: 54.2535 cm^3
• Polarizability: 19.750288 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.59

Product Information

• Purity: 95%