1-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,4-diazepane dihydrochloride

• ChemBase ID: 276113
• Molecular Formular: C11H22Cl2N4O
• Molecular Mass: 297.22458
• Monoisotopic Mass: 296.1170667
• SMILES: n1c(noc1C(C)C)CN1CCCNCC1.Cl.Cl
• Canonical SMILES: CC(c1onc(n1)CN1CCNCCC1)C.Cl.Cl
• InChI: InChI=1S/C11H20N4O.2ClH/c1-9(2)11-13-10(14-16-11)8-15-6-3-4-12-5-7-15;;/h9,12H,3-8H2,1-2H3;2*1H
• InChIKey: HBQWPLPXGLWXJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19382044
• PubChem SID: 164332023
• PubChem CID: 54594013

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.277731
• LogD (pH = 7.4): -1.449954
• Log P: 1.0820761
• Molar Refractivity: 63.9904 cm^3
• Polarizability: 24.260403 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.42

Product Information

• Purity: 95%