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

• ChemBase ID: 497508
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: c1(ncnn1CC)CN(CCOc1c(CC=C)cccc1)C
• Canonical SMILES: C=CCc1ccccc1OCCN(Cc1ncnn1CC)C
• InChI: InChI=1S/C17H24N4O/c1-4-8-15-9-6-7-10-16(15)22-12-11-20(3)13-17-18-14-19-21(17)5-2/h4,6-7,9-10,14H,1,5,8,11-13H2,2-3H3
• InChIKey: QWRBHDMJBRZVOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](methyl){2-[2-(prop-2-en-1-yl)phenoxy]ethyl}amine
• IUPAC Traditional name: [(2-ethyl-1,2,4-triazol-3-yl)methyl](methyl){2-[2-(prop-2-en-1-yl)phenoxy]ethyl}amine
• Synonyms: 2-(2-allylphenoxy)-N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-methylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9642715
• LogD (pH = 7.4): 2.7952838
• Log P: 2.8285778
• Molar Refractivity: 101.5933 cm^3
• Polarizability: 34.302864 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.22
• LOG S: -3.13
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 9