2-{4-[2-(2,4-dimethylphenoxy)ethyl]phenyl}-N-methylacetamide

• ChemBase ID: 422714
• Molecular Formular: C19H23NO2
• Molecular Mass: 297.39142
• Monoisotopic Mass: 297.17287898
• SMILES: C(=O)(Cc1ccc(cc1)CCOc1c(cc(cc1)C)C)NC
• Canonical SMILES: CNC(=O)Cc1ccc(cc1)CCOc1ccc(cc1C)C
• InChI: InChI=1S/C19H23NO2/c1-14-4-9-18(15(2)12-14)22-11-10-16-5-7-17(8-6-16)13-19(21)20-3/h4-9,12H,10-11,13H2,1-3H3,(H,20,21)
• InChIKey: FWHWDONONIFSAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(2,4-dimethylphenoxy)ethyl]phenyl}-N-methylacetamide
• IUPAC Traditional name: 2-{4-[2-(2,4-dimethylphenoxy)ethyl]phenyl}-N-methylacetamide
• Synonyms: 2-{4-[2-(2,4-dimethylphenoxy)ethyl]phenyl}-N-methylacetamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 3.9100335
• LogD (pH = 7.4): 3.9100335
• Log P: 3.9100335
• Molar Refractivity: 89.9977 cm^3
• Polarizability: 34.476135 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.820042
• H Acceptors: 2

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.25
• LOG S: -4.14
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• H Acceptors: 2