2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)acetamide

• ChemBase ID: 820335
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: n1(c(=O)n(nc1C)CC(=O)N(Cc1oncc1)C)Cc1ccccc1
• Canonical SMILES: O=C(N(Cc1ccno1)C)Cn1nc(n(c1=O)Cc1ccccc1)C
• InChI: InChI=1S/C17H19N5O3/c1-13-19-22(12-16(23)20(2)11-15-8-9-18-25-15)17(24)21(13)10-14-6-4-3-5-7-14/h3-9H,10-12H2,1-2H3
• InChIKey: QKXRTCZUUPASKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)acetamide
• IUPAC Traditional name: 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)acetamide
• Synonyms: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(5-isoxazolylmethyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.543077
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.739379
• LogD (pH = 7.4): 0.7393793
• Log P: 0.7393793
• Molar Refractivity: 91.2039 cm^3
• Polarizability: 34.243134 Å^3
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.33
• LOG S: -1.86
• Polar Surface Area: 86.16 Å^2
• Rotatable Bonds: 6