1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane

• ChemBase ID: 271370
• Molecular Formular: C11H18N4O
• Molecular Mass: 222.28682
• Monoisotopic Mass: 222.14806122
• SMILES: n1c(onc1CN1CCCNCC1)C1CC1
• Canonical SMILES: N1CCCN(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C11H18N4O/c1-4-12-5-7-15(6-1)8-10-13-11(16-14-10)9-2-3-9/h9,12H,1-8H2
• InChIKey: LYNOEUOLWOVBIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane
• IUPAC Traditional name: 1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane
• Synonyms: 1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane

Database IDs

• MDL Number: MFCD14679527
• PubChem SID: 164327280
• PubChem CID: 54592614

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7480922
• LogD (pH = 7.4): -1.9203869
• Log P: 0.61164176
• Molar Refractivity: 62.1882 cm^3
• Polarizability: 23.53895 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.064

Product Information

• Purity: 95%