3-methyl-6-[5-(oxan-2-yl)-1,2,4-oxadiazol-3-yl]pyridazine

• ChemBase ID: 557252
• Molecular Formular: C12H14N4O2
• Molecular Mass: 246.26516
• Monoisotopic Mass: 246.11167571
• SMILES: n1c(noc1C1OCCCC1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)C1CCCCO1
• InChI: InChI=1S/C12H14N4O2/c1-8-5-6-9(15-14-8)11-13-12(18-16-11)10-4-2-3-7-17-10/h5-6,10H,2-4,7H2,1H3
• InChIKey: JYXDSVRIIBMSAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-[5-(oxan-2-yl)-1,2,4-oxadiazol-3-yl]pyridazine
• IUPAC Traditional name: 3-methyl-6-[5-(oxan-2-yl)-1,2,4-oxadiazol-3-yl]pyridazine
• Synonyms: 3-methyl-6-[5-(tetrahydro-2H-pyran-2-yl)-1,2,4-oxadiazol-3-yl]pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3158708
• LogD (pH = 7.4): 1.3158878
• Log P: 1.315888
• Molar Refractivity: 76.7925 cm^3
• Polarizability: 24.917582 Å^3
• Polar Surface Area: 73.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.93
• LOG S: -1.79
• Polar Surface Area: 73.93 Å^2
• Rotatable Bonds: 2