2-methoxy-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-phenylacetamide

• ChemBase ID: 540270
• Molecular Formular: C12H14N4O3
• Molecular Mass: 262.26456
• Monoisotopic Mass: 262.10659033
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C12H14N4O3/c1-19-10(8-5-3-2-4-6-8)11(17)13-7-9-14-12(18)16-15-9/h2-6,10H,7H2,1H3,(H,13,17)(H2,14,15,16,18)
• InChIKey: JLMWBPROKKLUOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-phenylacetamide
• IUPAC Traditional name: 2-methoxy-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-2-phenylacetamide
• Synonyms: 2-methoxy-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.413727
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.096676625
• LogD (pH = 7.4): 0.06015569
• Log P: 0.0971662
• Molar Refractivity: 66.7804 cm^3
• Polarizability: 25.687365 Å^3
• Polar Surface Area: 91.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.38
• LOG S: -2.1
• Polar Surface Area: 99.87 Å^2
• Rotatable Bonds: 5