2-(5-ethyl-1-benzofuran-3-yl)-N-methyl-N-[1-(pyridin-4-yl)ethyl]acetamide

• ChemBase ID: 744756
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: c1(c2c(oc1)ccc(c2)CC)CC(=O)N(C(c1ccncc1)C)C
• Canonical SMILES: CCc1ccc2c(c1)c(co2)CC(=O)N(C(c1ccncc1)C)C
• InChI: InChI=1S/C20H22N2O2/c1-4-15-5-6-19-18(11-15)17(13-24-19)12-20(23)22(3)14(2)16-7-9-21-10-8-16/h5-11,13-14H,4,12H2,1-3H3
• InChIKey: UYEPJHYCYSVGBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-ethyl-1-benzofuran-3-yl)-N-methyl-N-[1-(pyridin-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(5-ethyl-1-benzofuran-3-yl)-N-methyl-N-[1-(pyridin-4-yl)ethyl]acetamide
• Synonyms: 2-(5-ethyl-1-benzofuran-3-yl)-N-methyl-N-(1-pyridin-4-ylethyl)acetamide

CALCULATED PROPERTIES

JChem

• Log P: 3.2918928
• Molar Refractivity: 94.339 cm^3
• Polarizability: 37.43531 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.183672
• LogD (pH = 7.4): 3.290297

供应商提供(Chembridge)

• Log P: 3.07
• LOG S: -2.87
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0