3-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-(propan-2-yl)pyridazine

• ChemBase ID: 734843
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c12c(noc1CCN(C2)c1nnc(cc1)C(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(c1ccc(nn1)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H20N4O3/c1-12(2)15-4-6-19(22-21-15)24-8-7-16-14(10-24)20(23-27-16)13-3-5-17-18(9-13)26-11-25-17/h3-6,9,12H,7-8,10-11H2,1-2H3
• InChIKey: CJLLCDBGLYDCQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-(propan-2-yl)pyridazine
• IUPAC Traditional name: 3-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-isopropylpyridazine
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-(6-isopropylpyridazin-3-yl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.3128607
• LogD (pH = 7.4): 3.3294966
• Log P: 3.3297129
• Molar Refractivity: 102.1826 cm^3
• Polarizability: 38.836445 Å^3
• Polar Surface Area: 73.51 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: 2.36
• LOG S: -3.87
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 3