6-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]quinoline

• ChemBase ID: 842637
• Molecular Formular: C16H15N3O2
• Molecular Mass: 281.3092
• Monoisotopic Mass: 281.11642674
• SMILES: n1c(onc1CC1OCCC1)c1cc2c(nccc2)cc1
• Canonical SMILES: C1COC(C1)Cc1noc(n1)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C16H15N3O2/c1-3-11-9-12(5-6-14(11)17-7-1)16-18-15(19-21-16)10-13-4-2-8-20-13/h1,3,5-7,9,13H,2,4,8,10H2
• InChIKey: VMVJOLPUQBSRLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]quinoline
• IUPAC Traditional name: 6-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]quinoline
• Synonyms: 6-[3-(tetrahydro-2-furanylmethyl)-1,2,4-oxadiazol-5-yl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8913956
• LogD (pH = 7.4): 2.9079738
• Log P: 2.9081895
• Molar Refractivity: 88.6854 cm^3
• Polarizability: 31.425821 Å^3
• Polar Surface Area: 61.04 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: 1.72
• LOG S: -2.72
• Polar Surface Area: 61.04 Å^2
• Rotatable Bonds: 3