3-(2-methoxyphenyl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]propanamide

• ChemBase ID: 599079
• Molecular Formular: C14H18N4O3
• Molecular Mass: 290.31772
• Monoisotopic Mass: 290.13789046
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)CCc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CCC(=O)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C14H18N4O3/c1-9(13-16-14(20)18-17-13)15-12(19)8-7-10-5-3-4-6-11(10)21-2/h3-6,9H,7-8H2,1-2H3,(H,15,19)(H2,16,17,18,20)
• InChIKey: MYCOBKMWGYXNFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.3826475
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.024334
• LogD (pH = 7.4): 0.98524565
• Log P: 1.0248598
• Molar Refractivity: 76.2491 cm^3
• Polarizability: 29.336136 Å^3
• Polar Surface Area: 91.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.28
• LOG S: -2.39
• Polar Surface Area: 99.87 Å^2
• Rotatable Bonds: 6