2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(oxan-3-ylmethyl)acetamide

• ChemBase ID: 733572
• Molecular Formular: C18H22N4O5
• Molecular Mass: 374.39108
• Monoisotopic Mass: 374.15901982
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCC1COCCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)c1ccc2c(c1)OCO2)C)NCC1CCCOC1
• InChI: InChI=1S/C18H22N4O5/c1-12-20-21(9-17(23)19-8-13-3-2-6-25-10-13)18(24)22(12)14-4-5-15-16(7-14)27-11-26-15/h4-5,7,13H,2-3,6,8-11H2,1H3,(H,19,23)
• InChIKey: LKMZSJJDRLHCPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(oxan-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(oxan-3-ylmethyl)acetamide
• Synonyms: 2-[4-(1,3-benzodioxol-5-yl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(tetrahydro-2H-pyran-3-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6902075
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.526746
• LogD (pH = 7.4): 0.5267459
• Log P: 0.526746
• Molar Refractivity: 94.5017 cm^3
• Polarizability: 36.661697 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.98
• LOG S: -2.4
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 5