N-(2-fluorophenyl)-3-[2-(pyridin-2-yl)acetamido]propanamide

• ChemBase ID: 831629
• Molecular Formular: C16H16FN3O2
• Molecular Mass: 301.3155432
• Monoisotopic Mass: 301.12265499
• SMILES: N(C(=O)CCNC(=O)Cc1ncccc1)c1c(F)cccc1
• Canonical SMILES: O=C(Cc1ccccn1)NCCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C16H16FN3O2/c17-13-6-1-2-7-14(13)20-15(21)8-10-19-16(22)11-12-5-3-4-9-18-12/h1-7,9H,8,10-11H2,(H,19,22)(H,20,21)
• InChIKey: YRLJMOATBSIAHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-3-[2-(pyridin-2-yl)acetamido]propanamide
• IUPAC Traditional name: N-(2-fluorophenyl)-3-[2-(pyridin-2-yl)acetamido]propanamide
• Synonyms: N~1~-(2-fluorophenyl)-N~3~-(pyridin-2-ylacetyl)-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.937379
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4606559
• LogD (pH = 7.4): 1.4875387
• Log P: 1.4879054
• Molar Refractivity: 80.8333 cm^3
• Polarizability: 30.326427 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 0.04
• LOG S: -1.44