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

• ChemBase ID: 343261
• Molecular Formular: C15H25N3O2
• Molecular Mass: 279.3779
• Monoisotopic Mass: 279.19467706
• SMILES: n1c(noc1CCCN1CCCCCC1)C1COCC1
• Canonical SMILES: C1CCCN(CC1)CCCc1onc(n1)C1COCC1
• InChI: InChI=1S/C15H25N3O2/c1-2-4-9-18(8-3-1)10-5-6-14-16-15(17-20-14)13-7-11-19-12-13/h13H,1-12H2
• InChIKey: IWXVBHYDYRZGPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2308602
• LogD (pH = 7.4): 0.36116427
• Log P: 2.1145873
• Molar Refractivity: 79.3613 cm^3
• Polarizability: 29.993116 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.74
• LOG S: -1.72
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 5