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

• ChemBase ID: 503059
• Molecular Formular: C15H14N4O2
• Molecular Mass: 282.29726
• Monoisotopic Mass: 282.11167571
• SMILES: n1c(noc1c1cc(c(cc1)OC)C)c1nnc(cc1)C
• Canonical SMILES: COc1ccc(cc1C)c1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C15H14N4O2/c1-9-8-11(5-7-13(9)20-3)15-16-14(19-21-15)12-6-4-10(2)17-18-12/h4-8H,1-3H3
• InChIKey: KCCYWTMFOMAWAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7224784
• LogD (pH = 7.4): 2.7224956
• Log P: 2.7224958
• Molar Refractivity: 100.6171 cm^3
• Polarizability: 30.273087 Å^3
• Polar Surface Area: 73.93 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: 3.19
• LOG S: -3.98
• Polar Surface Area: 73.93 Å^2
• Rotatable Bonds: 3