N-(4-fluoro-2-methylphenyl)-2-[2-(pyridin-3-yloxy)acetamido]propanamide

• ChemBase ID: 565364
• Molecular Formular: C17H18FN3O3
• Molecular Mass: 331.3415232
• Monoisotopic Mass: 331.13321967
• SMILES: C(=O)(Nc1c(cc(cc1)F)C)C(NC(=O)COc1cnccc1)C
• Canonical SMILES: O=C(NC(C(=O)Nc1ccc(cc1C)F)C)COc1cccnc1
• InChI: InChI=1S/C17H18FN3O3/c1-11-8-13(18)5-6-15(11)21-17(23)12(2)20-16(22)10-24-14-4-3-7-19-9-14/h3-9,12H,10H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: TUKQQRXURNFLFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluoro-2-methylphenyl)-2-[2-(pyridin-3-yloxy)acetamido]propanamide
• IUPAC Traditional name: N-(4-fluoro-2-methylphenyl)-2-[2-(pyridin-3-yloxy)acetamido]propanamide
• Synonyms: N~1~-(4-fluoro-2-methylphenyl)-N~2~-[(pyridin-3-yloxy)acetyl]alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.305243
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5641276
• LogD (pH = 7.4): 1.6288353
• Log P: 1.6297916
• Molar Refractivity: 87.2812 cm^3
• Polarizability: 32.800034 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.35
• LOG S: -3.62
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 6