3-(2-methylphenyl)-3-phenyl-N-[2-(pyridin-4-yl)ethyl]propanamide

• ChemBase ID: 791963
• Molecular Formular: C23H24N2O
• Molecular Mass: 344.44946
• Monoisotopic Mass: 344.1888634
• SMILES: C(c1c(C)cccc1)(CC(=O)NCCc1ccncc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccccc1C)c1ccccc1)NCCc1ccncc1
• InChI: InChI=1S/C23H24N2O/c1-18-7-5-6-10-21(18)22(20-8-3-2-4-9-20)17-23(26)25-16-13-19-11-14-24-15-12-19/h2-12,14-15,22H,13,16-17H2,1H3,(H,25,26)
• InChIKey: TYJWDNCLJMELOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenyl)-3-phenyl-N-[2-(pyridin-4-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(2-methylphenyl)-3-phenyl-N-[2-(pyridin-4-yl)ethyl]propanamide
• Synonyms: 3-(2-methylphenyl)-3-phenyl-N-[2-(4-pyridinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.799613
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0857077
• LogD (pH = 7.4): 4.2002664
• Log P: 4.2020025
• Molar Refractivity: 105.581 cm^3
• Polarizability: 40.842785 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.51
• LOG S: -5.85
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 7