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

• ChemBase ID: 323902
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: n1c(noc1CN1CCCCCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCCCCC1
• InChI: InChI=1S/C16H21N3O2/c1-20-14-8-6-13(7-9-14)16-17-15(21-18-16)12-19-10-4-2-3-5-11-19/h6-9H,2-5,10-12H2,1H3
• InChIKey: FKELTFGZEZNGKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8098471
• LogD (pH = 7.4): 2.581964
• Log P: 3.2668104
• Molar Refractivity: 93.1611 cm^3
• Polarizability: 31.914804 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.22
• LOG S: -1.84
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 3