({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[1-(1H-1,2,4-triazol-5-yl)ethyl]amine

• ChemBase ID: 568883
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: c1(ncn[nH]1)C(NCc1cc(OCC(=C)C)ccc1)C
• Canonical SMILES: CC(=C)COc1cccc(c1)CNC(c1ncn[nH]1)C
• InChI: InChI=1S/C15H20N4O/c1-11(2)9-20-14-6-4-5-13(7-14)8-16-12(3)15-17-10-18-19-15/h4-7,10,12,16H,1,8-9H2,2-3H3,(H,17,18,19)
• InChIKey: QMQUASFUOFZKOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[1-(1H-1,2,4-triazol-5-yl)ethyl]amine
• IUPAC Traditional name: ({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[1-(2H-1,2,4-triazol-3-yl)ethyl]amine
• Synonyms: N-{3-[(2-methylprop-2-en-1-yl)oxy]benzyl}-1-(1H-1,2,4-triazol-5-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.256243
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8470737
• LogD (pH = 7.4): 2.1356246
• Log P: 2.0996659
• Molar Refractivity: 80.5089 cm^3
• Polarizability: 30.695454 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.65
• LOG S: -1.58
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 7