8-methoxy-5-{5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}quinoline

• ChemBase ID: 522033
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: n1c(onc1C(C)C)c1cnc(c2c3c(nccc3)c(cc2)OC)cc1
• Canonical SMILES: COc1ccc(c2c1nccc2)c1ccc(cn1)c1onc(n1)C(C)C
• InChI: InChI=1S/C20H18N4O2/c1-12(2)19-23-20(26-24-19)13-6-8-16(22-11-13)14-7-9-17(25-3)18-15(14)5-4-10-21-18/h4-12H,1-3H3
• InChIKey: UNCIMABZRYSZPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-5-{5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}quinoline
• IUPAC Traditional name: 5-[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-8-methoxyquinoline
• Synonyms: 5-[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-8-methoxyquinoline

CALCULATED PROPERTIES

JChem

• Polarizability: 40.402493 Å^3
• Polar Surface Area: 73.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.309589
• LogD (pH = 7.4): 4.3110247
• Log P: 4.311043
• Molar Refractivity: 108.5933 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 73.93 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0
• Log P: 3.08
• LOG S: -4.36