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

• ChemBase ID: 763578
• Molecular Formular: C16H20N4O5
• Molecular Mass: 348.3538
• Monoisotopic Mass: 348.14336976
• SMILES: n1(c(=O)n(nc1COC)CC(=O)NC(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: COCc1nn(c(=O)n1c1ccc2c(c1)OCO2)CC(=O)NC(C)C
• InChI: InChI=1S/C16H20N4O5/c1-10(2)17-15(21)7-19-16(22)20(14(18-19)8-23-3)11-4-5-12-13(6-11)25-9-24-12/h4-6,10H,7-9H2,1-3H3,(H,17,21)
• InChIKey: XVOITNNIHZLONX-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-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-(methoxymethyl)-5-oxo-1,2,4-triazol-1-yl]-N-isopropylacetamide
• Synonyms: 2-[4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-isopropylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.560237
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6626638
• LogD (pH = 7.4): 0.6626638
• Log P: 0.6626638
• Molar Refractivity: 86.9278 cm^3
• Polarizability: 33.719154 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: -0.65
• LOG S: -2.5
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 6