[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine

• ChemBase ID: 729651
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: c1(n(cnn1)C)C(NCc1c(OCC(=C)C)cccc1)C
• Canonical SMILES: CC(=C)COc1ccccc1CNC(c1nncn1C)C
• InChI: InChI=1S/C16H22N4O/c1-12(2)10-21-15-8-6-5-7-14(15)9-17-13(3)16-19-18-11-20(16)4/h5-8,11,13,17H,1,9-10H2,2-4H3
• InChIKey: AEUFWOVVHUTJRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• IUPAC Traditional name: [1-(4-methyl-1,2,4-triazol-3-yl)ethyl]({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• Synonyms: N-{2-[(2-methylprop-2-en-1-yl)oxy]benzyl}-1-(4-methyl-4H-1,2,4-triazol-3-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6613199
• LogD (pH = 7.4): 1.784968
• Log P: 1.8596927
• Molar Refractivity: 85.7151 cm^3
• Polarizability: 32.4666 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.7
• LOG S: -0.88
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 7