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

• ChemBase ID: 271368
• Molecular Formular: C9H16N4O
• Molecular Mass: 196.24954
• Monoisotopic Mass: 196.13241115
• SMILES: n1c(noc1C)CN1CCCNCC1
• Canonical SMILES: Cc1onc(n1)CN1CCNCCC1
• InChI: InChI=1S/C9H16N4O/c1-8-11-9(12-14-8)7-13-5-2-3-10-4-6-13/h10H,2-7H2,1H3
• InChIKey: WBDDBSZQMBCCSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11170989
• PubChem SID: 164327278
• PubChem CID: 28781824

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4741178
• LogD (pH = 7.4): -2.6357977
• Log P: -0.10355535
• Molar Refractivity: 54.789 cm^3
• Polarizability: 20.58882 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.507

Product Information

• Purity: 95%