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

• ChemBase ID: 436777
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: n1c(noc1CN1CCCCCC1)C1COCC1
• Canonical SMILES: C1CCCN(CC1)Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C13H21N3O2/c1-2-4-7-16(6-3-1)9-12-14-13(15-18-12)11-5-8-17-10-11/h11H,1-10H2
• InChIKey: DTIFFJMFKLOXNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.25493446
• LogD (pH = 7.4): 1.3450505
• Log P: 1.6495075
• Molar Refractivity: 69.9069 cm^3
• Polarizability: 26.39729 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.36
• LOG S: -1.19
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 3