5-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methoxy}isoquinoline

• ChemBase ID: 572356
• Molecular Formular: C20H17N3O2
• Molecular Mass: 331.36788
• Monoisotopic Mass: 331.1320768
• SMILES: n1c(onc1CCc1ccccc1)COc1c2c(cncc2)ccc1
• Canonical SMILES: c1ccc(cc1)CCc1noc(n1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C20H17N3O2/c1-2-5-15(6-3-1)9-10-19-22-20(25-23-19)14-24-18-8-4-7-16-13-21-12-11-17(16)18/h1-8,11-13H,9-10,14H2
• InChIKey: DFDXMTNBBSZPIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methoxy}isoquinoline
• IUPAC Traditional name: 5-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methoxy}isoquinoline
• Synonyms: 5-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methoxy}isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.953292
• LogD (pH = 7.4): 3.9946783
• Log P: 3.9952385
• Molar Refractivity: 95.3175 cm^3
• Polarizability: 37.286644 Å^3
• Polar Surface Area: 61.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.32
• LOG S: -4.45
• Polar Surface Area: 61.04 Å^2
• Rotatable Bonds: 6