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

• ChemBase ID: 464062
• Molecular Formular: C15H18Cl2N4O
• Molecular Mass: 341.23562
• Monoisotopic Mass: 340.08576658
• SMILES: n1(ncnc1)C(CNCc1cc(c(c(c1)Cl)OCC=C)Cl)C
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1Cl)CNCC(n1ncnc1)C
• InChI: InChI=1S/C15H18Cl2N4O/c1-3-4-22-15-13(16)5-12(6-14(15)17)8-18-7-11(2)21-10-19-9-20-21/h3,5-6,9-11,18H,1,4,7-8H2,2H3
• InChIKey: CEXNSUHGAXZJJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32746816
• LogD (pH = 7.4): 1.9092913
• Log P: 3.272899
• Molar Refractivity: 101.1268 cm^3
• Polarizability: 34.425655 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: 3.49
• LOG S: -3.66
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 8