3-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-methylpyridazine

• ChemBase ID: 370374
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: c12c(noc1CCN(C2)c1nnc(cc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)c1ccc(nn1)C
• InChI: InChI=1S/C18H18N4O2/c1-12-6-7-17(20-19-12)22-9-8-16-15(11-22)18(21-24-16)13-4-3-5-14(10-13)23-2/h3-7,10H,8-9,11H2,1-2H3
• InChIKey: GKSHQXMURCYZHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-methylpyridazine
• IUPAC Traditional name: 3-[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-methylpyridazine
• Synonyms: 3-(3-methoxyphenyl)-5-(6-methylpyridazin-3-yl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2747433
• LogD (pH = 7.4): 2.304888
• Log P: 2.3052862
• Molar Refractivity: 93.6775 cm^3
• Polarizability: 35.205566 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.38
• LOG S: -2.73
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 3