N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-N-(pyrrolidin-3-yl)acetamide hydrochloride

• ChemBase ID: 243890
• Molecular Formular: C12H21ClN4O2
• Molecular Mass: 288.77374
• Monoisotopic Mass: 288.13530361
• SMILES: n1c(noc1C(C)C)CN(C(=O)C)C1CCNC1.Cl
• Canonical SMILES: CC(=O)N(C1CNCC1)Cc1noc(n1)C(C)C.Cl
• InChI: InChI=1S/C12H20N4O2.ClH/c1-8(2)12-14-11(15-18-12)7-16(9(3)17)10-4-5-13-6-10;/h8,10,13H,4-7H2,1-3H3;1H
• InChIKey: QXLLEEGTVSYHQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-N-(pyrrolidin-3-yl)acetamide hydrochloride
• IUPAC Traditional name: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-(pyrrolidin-3-yl)acetamide hydrochloride
• Synonyms: N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-N-(pyrrolidin-3-yl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD22628401
• PubChem SID: 164299800
• PubChem CID: 71757368

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.900597
• LogD (pH = 7.4): -2.3890564
• Log P: 0.45586345
• Molar Refractivity: 67.9318 cm^3
• Polarizability: 25.823177 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.337

Product Information

• Purity: 95%