2-methoxy-5-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]phenol

• ChemBase ID: 476791
• Molecular Formular: C14H12N4O3
• Molecular Mass: 284.27008
• Monoisotopic Mass: 284.09094026
• SMILES: n1c(noc1c1cc(c(cc1)OC)O)c1nnc(cc1)C
• Canonical SMILES: COc1ccc(cc1O)c1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C14H12N4O3/c1-8-3-5-10(17-16-8)13-15-14(21-18-13)9-4-6-12(20-2)11(19)7-9/h3-7,19H,1-2H3
• InChIKey: HLDCIKMFQBLODT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]phenol
• IUPAC Traditional name: 2-methoxy-5-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]phenol
• Synonyms: 2-methoxy-5-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.235536
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9431415
• LogD (pH = 7.4): 1.9369704
• Log P: 1.9432384
• Molar Refractivity: 97.5568 cm^3
• Polarizability: 29.131823 Å^3
• Polar Surface Area: 94.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.17
• LOG S: -3.13
• Polar Surface Area: 94.16 Å^2
• Rotatable Bonds: 3