{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}[1-(1H-1,2,4-triazol-5-yl)ethyl]amine

• ChemBase ID: 713184
• Molecular Formular: C14H16N6O
• Molecular Mass: 284.31644
• Monoisotopic Mass: 284.13855916
• SMILES: n1c(noc1CNC(c1ncn[nH]1)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)CNC(c1ncn[nH]1)C
• InChI: InChI=1S/C14H16N6O/c1-9-5-3-4-6-11(9)14-18-12(21-20-14)7-15-10(2)13-16-8-17-19-13/h3-6,8,10,15H,7H2,1-2H3,(H,16,17,19)
• InChIKey: IGXWZMQAGQGYJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}[1-(1H-1,2,4-triazol-5-yl)ethyl]amine
• IUPAC Traditional name: {[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}[1-(2H-1,2,4-triazol-3-yl)ethyl]amine
• Synonyms: N-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(1H-1,2,4-triazol-5-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.232918
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.220733
• LogD (pH = 7.4): 2.2776031
• Log P: 2.3370357
• Molar Refractivity: 90.9964 cm^3
• Polarizability: 30.05221 Å^3
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.2
• LOG S: -1.75
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 5