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

• ChemBase ID: 283279
• Molecular Formular: C12H22N4O2
• Molecular Mass: 254.32868
• Monoisotopic Mass: 254.17427596
• SMILES: n1c(noc1CN1CCCNCC1)C(OCC)C
• Canonical SMILES: CCOC(c1noc(n1)CN1CCNCCC1)C
• InChI: InChI=1S/C12H22N4O2/c1-3-17-10(2)12-14-11(18-15-12)9-16-7-4-5-13-6-8-16/h10,13H,3-9H2,1-2H3
• InChIKey: FGIIUBCCYSHEFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20181700
• PubChem SID: 180668810
• PubChem CID: 54595704

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8692555
• LogD (pH = 7.4): -1.9919108
• Log P: 0.54115474
• Molar Refractivity: 70.4849 cm^3
• Polarizability: 26.885653 Å^3
• Polar Surface Area: 63.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.28

Product Information

• Purity: 95%