2-[4-(2H-1,3-benzodioxol-5-yl)-3-(methoxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-cyclobutylacetamide

• ChemBase ID: 364115
• Molecular Formular: C17H20N4O5
• Molecular Mass: 360.3645
• Monoisotopic Mass: 360.14336976
• SMILES: n1(c(=O)n(nc1COC)CC(=O)NC1CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: COCc1nn(c(=O)n1c1ccc2c(c1)OCO2)CC(=O)NC1CCC1
• InChI: InChI=1S/C17H20N4O5/c1-24-9-15-19-20(8-16(22)18-11-3-2-4-11)17(23)21(15)12-5-6-13-14(7-12)26-10-25-13/h5-7,11H,2-4,8-10H2,1H3,(H,18,22)
• InChIKey: JQJOFHXVWCHWAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-(methoxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-cyclobutylacetamide
• IUPAC Traditional name: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-(methoxymethyl)-5-oxo-1,2,4-triazol-1-yl]-N-cyclobutylacetamide
• Synonyms: 2-[4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-cyclobutylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.524915
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.79941404
• LogD (pH = 7.4): 0.79941404
• Log P: 0.79941404
• Molar Refractivity: 89.5726 cm^3
• Polarizability: 34.835384 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.6
• LOG S: -2.62
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 6