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

• ChemBase ID: 573574
• Molecular Formular: C16H20N4O6
• Molecular Mass: 364.3532
• Monoisotopic Mass: 364.13828438
• SMILES: n1(c(=O)n(nc1COC)CC(=O)NCC(O)C)c1cc2c(OCO2)cc1
• Canonical SMILES: COCc1nn(c(=O)n1c1ccc2c(c1)OCO2)CC(=O)NCC(O)C
• InChI: InChI=1S/C16H20N4O6/c1-10(21)6-17-15(22)7-19-16(23)20(14(18-19)8-24-2)11-3-4-12-13(5-11)26-9-25-12/h3-5,10,21H,6-9H2,1-2H3,(H,17,22)
• InChIKey: OXKXWNAIZKKSCG-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-(2-hydroxypropyl)acetamide
• IUPAC Traditional name: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-(methoxymethyl)-5-oxo-1,2,4-triazol-1-yl]-N-(2-hydroxypropyl)acetamide
• Synonyms: 2-[4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(2-hydroxypropyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.438611
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.38424614
• LogD (pH = 7.4): -0.38424617
• Log P: -0.38424614
• Molar Refractivity: 88.4715 cm^3
• Polarizability: 34.39798 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.76
• LOG S: -1.66
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 7