3-methyl-6-(5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1,2,4-oxadiazol-3-yl)pyridazine

• ChemBase ID: 476180
• Molecular Formular: C13H10N4O3S
• Molecular Mass: 302.3085
• Monoisotopic Mass: 302.0473612
• SMILES: c1(c2nc(no2)c2nnc(cc2)C)c2c(cs1)OCCO2
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)c1scc2c1OCCO2
• InChI: InChI=1S/C13H10N4O3S/c1-7-2-3-8(16-15-7)12-14-13(20-17-12)11-10-9(6-21-11)18-4-5-19-10/h2-3,6H,4-5H2,1H3
• InChIKey: MXJJNULONHGLTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-(5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1,2,4-oxadiazol-3-yl)pyridazine
• IUPAC Traditional name: 3-methyl-6-(5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1,2,4-oxadiazol-3-yl)pyridazine
• Synonyms: 3-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4926926
• LogD (pH = 7.4): 1.4927096
• Log P: 1.4927099
• Molar Refractivity: 96.96 cm^3
• Polarizability: 29.052256 Å^3
• Polar Surface Area: 83.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.89
• LOG S: -3.02
• Polar Surface Area: 83.16 Å^2
• Rotatable Bonds: 2