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

• ChemBase ID: 482513
• Molecular Formular: C12H16N4O2
• Molecular Mass: 248.28104
• Monoisotopic Mass: 248.12732577
• SMILES: c1(nc(on1)COCCCC)c1nnc(cc1)C
• Canonical SMILES: CCCCOCc1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C12H16N4O2/c1-3-4-7-17-8-11-13-12(16-18-11)10-6-5-9(2)14-15-10/h5-6H,3-4,7-8H2,1-2H3
• InChIKey: GCLVPNJNECBFCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6090786
• LogD (pH = 7.4): 1.6090957
• Log P: 1.6090959
• Molar Refractivity: 78.7788 cm^3
• Polarizability: 25.635265 Å^3
• Polar Surface Area: 73.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.13
• LOG S: -2.83
• Polar Surface Area: 73.93 Å^2
• Rotatable Bonds: 6