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

• ChemBase ID: 235295
• Molecular Formular: C11H20N4O2
• Molecular Mass: 240.3021
• Monoisotopic Mass: 240.1586259
• SMILES: n1c(noc1CN1CCCNCC1)C(OC)C
• Canonical SMILES: COC(c1noc(n1)CN1CCNCCC1)C
• InChI: InChI=1S/C11H20N4O2/c1-9(16-2)11-13-10(17-14-11)8-15-6-3-4-12-5-7-15/h9,12H,3-8H2,1-2H3
• InChIKey: SEGDDMSNUIAXRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22056397
• PubChem SID: 164291205
• PubChem CID: 71755474

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2190416
• LogD (pH = 7.4): -2.3416948
• Log P: 0.19137064
• Molar Refractivity: 65.7363 cm^3
• Polarizability: 25.051603 Å^3
• Polar Surface Area: 63.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.669

Product Information

• Purity: 95%