N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(4-propanoylphenoxy)acetamide

• ChemBase ID: 621862
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(nnc([nH]1)C)C(NC(=O)COc1ccc(C(=O)CC)cc1)C
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NC(c1nnc([nH]1)C)C
• InChI: InChI=1S/C16H20N4O3/c1-4-14(21)12-5-7-13(8-6-12)23-9-15(22)17-10(2)16-18-11(3)19-20-16/h5-8,10H,4,9H2,1-3H3,(H,17,22)(H,18,19,20)
• InChIKey: DZFLJMYAFLBQHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(4-propanoylphenoxy)acetamide
• IUPAC Traditional name: N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(4-propanoylphenoxy)acetamide
• Synonyms: N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(4-propionylphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.248777
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.37835187
• LogD (pH = 7.4): 0.37847257
• Log P: 0.37902153
• Molar Refractivity: 86.3996 cm^3
• Polarizability: 32.481552 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.36
• LOG S: -1.82
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 7