4-(2-methoxy-5-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)-4H-1,2,4-triazole

• ChemBase ID: 482237
• Molecular Formular: C15H11N5O2
• Molecular Mass: 293.28014
• Monoisotopic Mass: 293.09127462
• SMILES: n1c(oc2c1nccc2)c1cc(n2cnnc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1n1cnnc1)c1nc2c(o1)cccn2
• InChI: InChI=1S/C15H11N5O2/c1-21-12-5-4-10(7-11(12)20-8-17-18-9-20)15-19-14-13(22-15)3-2-6-16-14/h2-9H,1H3
• InChIKey: UYTGEHVEEJEGTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxy-5-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)-4H-1,2,4-triazole
• IUPAC Traditional name: 4-(2-methoxy-5-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)-1,2,4-triazole
• Synonyms: 2-[4-methoxy-3-(4H-1,2,4-triazol-4-yl)phenyl][1,3]oxazolo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0968786
• LogD (pH = 7.4): 1.0970078
• Log P: 1.0970093
• Molar Refractivity: 101.8684 cm^3
• Polarizability: 31.270138 Å^3
• Polar Surface Area: 78.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.94
• LOG S: -2.14
• Polar Surface Area: 78.86 Å^2
• Rotatable Bonds: 3