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

• ChemBase ID: 853102
• Molecular Formular: C16H20Cl2N4O
• Molecular Mass: 355.2622
• Monoisotopic Mass: 354.10141664
• SMILES: c1(ncnn1CC)C(NCc1cc(c(c(c1)Cl)OCC=C)Cl)C
• Canonical SMILES: CCn1ncnc1C(NCc1cc(Cl)c(c(c1)Cl)OCC=C)C
• InChI: InChI=1S/C16H20Cl2N4O/c1-4-6-23-15-13(17)7-12(8-14(15)18)9-19-11(3)16-20-10-21-22(16)5-2/h4,7-8,10-11,19H,1,5-6,9H2,2-3H3
• InChIKey: HXWRFZVHNFCJIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4617896
• LogD (pH = 7.4): 3.6806138
• Log P: 3.7778146
• Molar Refractivity: 105.8011 cm^3
• Polarizability: 36.25783 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -3.31
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 8