2-{[(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amino]methyl}benzonitrile

• ChemBase ID: 649589
• Molecular Formular: C20H18N2
• Molecular Mass: 286.37032
• Monoisotopic Mass: 286.14699859
• SMILES: C(#Cc1ccccc1)CN(Cc1c(C#N)cccc1)CC=C
• Canonical SMILES: C=CCN(Cc1ccccc1C#N)CC#Cc1ccccc1
• InChI: InChI=1S/C20H18N2/c1-2-14-22(15-8-11-18-9-4-3-5-10-18)17-20-13-7-6-12-19(20)16-21/h2-7,9-10,12-13H,1,14-15,17H2
• InChIKey: QVFWUAVAYOBEPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amino]methyl}benzonitrile
• IUPAC Traditional name: 2-{[(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amino]methyl}benzonitrile
• Synonyms: 2-{[allyl(3-phenylprop-2-yn-1-yl)amino]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.086747
• LogD (pH = 7.4): 4.6836247
• Log P: 4.700306
• Molar Refractivity: 89.7295 cm^3
• Polarizability: 34.90937 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.04
• LOG S: -4.0
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 7