ethyl 3-{3-[(methylcarbamoyl)methyl]-1,2,4-oxadiazol-5-yl}propanoate

• ChemBase ID: 235464
• Molecular Formular: C10H15N3O4
• Molecular Mass: 241.2438
• Monoisotopic Mass: 241.10625598
• SMILES: n1c(noc1CCC(=O)OCC)CC(=O)NC
• Canonical SMILES: CCOC(=O)CCc1onc(n1)CC(=O)NC
• InChI: InChI=1S/C10H15N3O4/c1-3-16-10(15)5-4-9-12-7(13-17-9)6-8(14)11-2/h3-6H2,1-2H3,(H,11,14)
• InChIKey: WYZDPXDHMUTPEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{3-[(methylcarbamoyl)methyl]-1,2,4-oxadiazol-5-yl}propanoate
• IUPAC Traditional name: ethyl 3-{3-[(methylcarbamoyl)methyl]-1,2,4-oxadiazol-5-yl}propanoate
• Synonyms: ethyl 3-{3-[(methylcarbamoyl)methyl]-1,2,4-oxadiazol-5-yl}propanoate

Database IDs

• MDL Number: MFCD22056424
• PubChem SID: 164291374
• PubChem CID: 71755521

CALCULATED PROPERTIES

• Acid pKa: 14.393394
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.020676406
• LogD (pH = 7.4): 0.020676367
• Log P: 0.020676408
• Molar Refractivity: 59.2132 cm^3
• Polarizability: 22.31291 Å^3
• Polar Surface Area: 94.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): -1.522

Product Information

• Purity: 95%