N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(furan-2-yl)-2-oxoacetamide

• ChemBase ID: 728610
• Molecular Formular: C20H18N2O4
• Molecular Mass: 350.36792
• Monoisotopic Mass: 350.12665707
• SMILES: C(=O)(C(=O)NCc1c(Oc2c(cccc2C)C)nccc1)c1occc1
• Canonical SMILES: O=C(c1ccco1)C(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H18N2O4/c1-13-6-3-7-14(2)18(13)26-20-15(8-4-10-21-20)12-22-19(24)17(23)16-9-5-11-25-16/h3-11H,12H2,1-2H3,(H,22,24)
• InChIKey: FZGBGZBGPKSQLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(furan-2-yl)-2-oxoacetamide
• IUPAC Traditional name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(furan-2-yl)-2-oxoacetamide
• Synonyms: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(2-furyl)-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.473673
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5957906
• LogD (pH = 7.4): 3.5958226
• Log P: 3.5958557
• Molar Refractivity: 96.4579 cm^3
• Polarizability: 36.548138 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.3
• LOG S: -3.72
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 6