4-acetyl-N-[2-(2-ethylphenoxy)ethyl]-N-methylbenzamide

• ChemBase ID: 544586
• Molecular Formular: C20H23NO3
• Molecular Mass: 325.40152
• Monoisotopic Mass: 325.1677936
• SMILES: C(=O)(c1ccc(C(=O)C)cc1)N(CCOc1c(CC)cccc1)C
• Canonical SMILES: CCc1ccccc1OCCN(C(=O)c1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C20H23NO3/c1-4-16-7-5-6-8-19(16)24-14-13-21(3)20(23)18-11-9-17(10-12-18)15(2)22/h5-12H,4,13-14H2,1-3H3
• InChIKey: NPRKYHWRMHQGEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-N-[2-(2-ethylphenoxy)ethyl]-N-methylbenzamide
• IUPAC Traditional name: 4-acetyl-N-[2-(2-ethylphenoxy)ethyl]-N-methylbenzamide
• Synonyms: 4-acetyl-N-[2-(2-ethylphenoxy)ethyl]-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.865565
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4309254
• LogD (pH = 7.4): 3.4309254
• Log P: 3.4309254
• Molar Refractivity: 95.527 cm^3
• Polarizability: 36.29539 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.61
• LOG S: -4.65
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7