N-(4-fluoro-2-methylphenyl)-2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamido]propanamide

• ChemBase ID: 605035
• Molecular Formular: C15H17FN4O3
• Molecular Mass: 320.3188832
• Monoisotopic Mass: 320.12846864
• SMILES: c1(nonc1C)CC(=O)NC(C(=O)Nc1c(cc(cc1)F)C)C
• Canonical SMILES: O=C(Cc1nonc1C)NC(C(=O)Nc1ccc(cc1C)F)C
• InChI: InChI=1S/C15H17FN4O3/c1-8-6-11(16)4-5-12(8)18-15(22)10(3)17-14(21)7-13-9(2)19-23-20-13/h4-6,10H,7H2,1-3H3,(H,17,21)(H,18,22)
• InChIKey: QZLSGCJAQIHPDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluoro-2-methylphenyl)-2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamido]propanamide
• IUPAC Traditional name: N-(4-fluoro-2-methylphenyl)-2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamido]propanamide
• Synonyms: N~1~-(4-fluoro-2-methylphenyl)-N~2~-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]alaninamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.24
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 0.82

JChem

• Molar Refractivity: 82.788 cm^3
• Polarizability: 29.994228 Å^3
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.34577
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2709656
• LogD (pH = 7.4): 1.2709225
• Log P: 1.270966