3-[5-(2,6-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine

• ChemBase ID: 563336
• Molecular Formular: C15H14N4O
• Molecular Mass: 266.29786
• Monoisotopic Mass: 266.11676109
• SMILES: n1c(onc1c1nnc(cc1)C)c1c(cccc1C)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)c1c(C)cccc1C
• InChI: InChI=1S/C15H14N4O/c1-9-5-4-6-10(2)13(9)15-16-14(19-20-15)12-8-7-11(3)17-18-12/h4-8H,1-3H3
• InChIKey: WERYVSRWIKBNLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2,6-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine
• IUPAC Traditional name: 3-[5-(2,6-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine
• Synonyms: 3-[5-(2,6-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4183695
• LogD (pH = 7.4): 3.4183867
• Log P: 3.418387
• Molar Refractivity: 99.1951 cm^3
• Polarizability: 29.523155 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.48
• LOG S: -4.12
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 2