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

• ChemBase ID: 569382
• Molecular Formular: C16H20Cl2N4O
• Molecular Mass: 355.2622
• Monoisotopic Mass: 354.10141664
• SMILES: c1(ncnn1C)C(NCc1cc(c(c(c1)Cl)OCC=C)Cl)CC
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1Cl)CNC(c1ncnn1C)CC
• InChI: InChI=1S/C16H20Cl2N4O/c1-4-6-23-15-12(17)7-11(8-13(15)18)9-19-14(5-2)16-20-10-21-22(16)3/h4,7-8,10,14,19H,1,5-6,9H2,2-3H3
• InChIKey: IDBDBIZIKQAZSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4612164
• LogD (pH = 7.4): 3.80495
• Log P: 3.9435291
• Molar Refractivity: 105.5765 cm^3
• Polarizability: 36.25794 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