{[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}[1-(1H-1,2,4-triazol-5-yl)ethyl]amine

• ChemBase ID: 465676
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(ncn[nH]1)C(NCc1c(cc(cc1)OCC=C)OCC=C)C
• Canonical SMILES: C=CCOc1cc(OCC=C)ccc1CNC(c1ncn[nH]1)C
• InChI: InChI=1S/C17H22N4O2/c1-4-8-22-15-7-6-14(16(10-15)23-9-5-2)11-18-13(3)17-19-12-20-21-17/h4-7,10,12-13,18H,1-2,8-9,11H2,3H3,(H,19,20,21)
• InChIKey: MHPGKUQKHATRRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.240647
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6246265
• LogD (pH = 7.4): 2.5536613
• Log P: 2.5199924
• Molar Refractivity: 91.8528 cm^3
• Polarizability: 34.81099 Å^3
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.11
• LOG S: -2.29
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 10