3-(2-methoxyethyl)-5-(pyrrolidin-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 307169
• Molecular Formular: C9H15N3O2
• Molecular Mass: 197.2343
• Monoisotopic Mass: 197.11642674
• SMILES: n1c(onc1CCOC)C1NCCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN1
• InChI: InChI=1S/C9H15N3O2/c1-13-6-4-8-11-9(14-12-8)7-3-2-5-10-7/h7,10H,2-6H2,1H3
• InChIKey: AIOJUNMIGBTXBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-5-(pyrrolidin-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(2-methoxyethyl)-5-(pyrrolidin-2-yl)-1,2,4-oxadiazole
• Synonyms: 3-(2-methoxyethyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole

Database IDs

• CAS Number: 915920-00-2
• MDL Number: MFCD08691540

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9869853
• LogD (pH = 7.4): -0.23376502
• Log P: 0.5070431
• Molar Refractivity: 52.3126 cm^3
• Polarizability: 19.786465 Å^3
• Polar Surface Area: 60.18 Å^2