(2E)-N-{2-[2-(propan-2-yloxy)phenyl]phenyl}but-2-enamide

• ChemBase ID: 627061
• Molecular Formular: C19H21NO2
• Molecular Mass: 295.37554
• Monoisotopic Mass: 295.15722892
• SMILES: c1(c2c(OC(C)C)cccc2)c(NC(=O)/C=C/C)cccc1
• Canonical SMILES: C/C=C/C(=O)Nc1ccccc1c1ccccc1OC(C)C
• InChI: InChI=1S/C19H21NO2/c1-4-9-19(21)20-17-12-7-5-10-15(17)16-11-6-8-13-18(16)22-14(2)3/h4-14H,1-3H3,(H,20,21)/b9-4+
• InChIKey: DERCNWMZXWYZMG-RUDMXATFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{2-[2-(propan-2-yloxy)phenyl]phenyl}but-2-enamide
• IUPAC Traditional name: (2E)-N-[2-(2-isopropoxyphenyl)phenyl]but-2-enamide
• Synonyms: (2E)-N-(2'-isopropoxybiphenyl-2-yl)but-2-enamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.76677
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6168213
• LogD (pH = 7.4): 4.6168213
• Log P: 4.6168213
• Molar Refractivity: 92.009 cm^3
• Polarizability: 35.870052 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 1
• Log P: 4.42
• LOG S: -5.13