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

• ChemBase ID: 410208
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: n1c(NC(=O)C)[nH]nc1CC(=O)N(CCOc1cc(ccc1)C)CC
• Canonical SMILES: CCN(C(=O)Cc1n[nH]c(n1)NC(=O)C)CCOc1cccc(c1)C
• InChI: InChI=1S/C17H23N5O3/c1-4-22(8-9-25-14-7-5-6-12(2)10-14)16(24)11-15-19-17(21-20-15)18-13(3)23/h5-7,10H,4,8-9,11H2,1-3H3,(H2,18,19,20,21,23)
• InChIKey: GMIZHNNRBLXQNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-acetamido-1H-1,2,4-triazol-3-yl)-N-ethyl-N-[2-(3-methylphenoxy)ethyl]acetamide
• IUPAC Traditional name: 2-(5-acetamido-1H-1,2,4-triazol-3-yl)-N-ethyl-N-[2-(3-methylphenoxy)ethyl]acetamide
• Synonyms: 2-[5-(acetylamino)-1H-1,2,4-triazol-3-yl]-N-ethyl-N-[2-(3-methylphenoxy)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.7962523
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.106653
• LogD (pH = 7.4): 1.4736168
• Log P: 2.1274538
• Molar Refractivity: 96.1819 cm^3
• Polarizability: 35.47528 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.82
• LOG S: -3.27
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 8