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

• ChemBase ID: 791807
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: c1(nnn[nH]1)C(NCc1c(OCC(=C)C)cccc1)C
• Canonical SMILES: CC(=C)COc1ccccc1CNC(c1nnn[nH]1)C
• InChI: InChI=1S/C14H19N5O/c1-10(2)9-20-13-7-5-4-6-12(13)8-15-11(3)14-16-18-19-17-14/h4-7,11,15H,1,8-9H2,2-3H3,(H,16,17,18,19)
• InChIKey: JAMDCXVYANGWND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.965409
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.22475629
• LogD (pH = 7.4): 0.28518513
• Log P: 0.22117756
• Molar Refractivity: 79.908 cm^3
• Polarizability: 29.832926 Å^3
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.82
• LOG S: -0.89
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 7