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

• ChemBase ID: 267370
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: n1c(noc1CC)C1NCCC1
• Canonical SMILES: CCc1onc(n1)C1CCCN1
• InChI: InChI=1S/C8H13N3O/c1-2-7-10-8(11-12-7)6-4-3-5-9-6/h6,9H,2-5H2,1H3
• InChIKey: PQCIDCRGPNBLBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18265354
• PubChem SID: 164323280
• PubChem CID: 62388482

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1772724
• LogD (pH = 7.4): 0.5636285
• Log P: 1.1948025
• Molar Refractivity: 45.7867 cm^3
• Polarizability: 17.225534 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.084

Product Information

• Purity: 95%