N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase ID: 522361
• Molecular Formular: C15H20N4O3
• Molecular Mass: 304.3443
• Monoisotopic Mass: 304.15354052
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)COc1c(c(ccc1C)C)C)C
• Canonical SMILES: O=C(NC(c1n[nH]c(=O)[nH]1)C)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C15H20N4O3/c1-8-5-6-9(2)13(10(8)3)22-7-12(20)16-11(4)14-17-15(21)19-18-14/h5-6,11H,7H2,1-4H3,(H,16,20)(H2,17,18,19,21)
• InChIKey: UVMIZCJOXZNLGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC Traditional name: N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide
• Synonyms: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.382597
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9602644
• LogD (pH = 7.4): 1.9211718
• Log P: 1.9607903
• Molar Refractivity: 81.5487 cm^3
• Polarizability: 30.9485 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: 1.66
• LOG S: -2.84
• Polar Surface Area: 99.87 Å^2
• Rotatable Bonds: 5