5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-2-(6-methoxypyridin-3-yl)pyridine

• ChemBase ID: 515577
• Molecular Formular: C21H18N4O3
• Molecular Mass: 374.39262
• Monoisotopic Mass: 374.13789046
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(c2cnc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)c1ccc(nc1)OC
• InChI: InChI=1S/C21H18N4O3/c1-26-17-7-3-14(4-8-17)11-19-24-21(28-25-19)16-5-9-18(22-13-16)15-6-10-20(27-2)23-12-15/h3-10,12-13H,11H2,1-2H3
• InChIKey: YEIQJNOKTDBWQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-2-(6-methoxypyridin-3-yl)pyridine
• IUPAC Traditional name: 5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-2-(6-methoxypyridin-3-yl)pyridine
• Synonyms: 6'-methoxy-5-[3-(4-methoxybenzyl)-1,2,4-oxadiazol-5-yl]-2,3'-bipyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.9730132
• LogD (pH = 7.4): 3.9738262
• Log P: 3.9738367
• Molar Refractivity: 114.8123 cm^3
• Polarizability: 41.269394 Å^3
• Polar Surface Area: 83.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.58
• LOG S: -4.99
• Polar Surface Area: 83.16 Å^2
• Rotatable Bonds: 6