N-(2-fluoro-4-methylphenyl)-2-[(2-propylpyridin-4-yl)formamido]propanamide

• ChemBase ID: 317372
• Molecular Formular: C19H22FN3O2
• Molecular Mass: 343.3952832
• Monoisotopic Mass: 343.16960518
• SMILES: C(=O)(NC(C(=O)Nc1c(cc(cc1)C)F)C)c1cc(ncc1)CCC
• Canonical SMILES: CCCc1nccc(c1)C(=O)NC(C(=O)Nc1ccc(cc1F)C)C
• InChI: InChI=1S/C19H22FN3O2/c1-4-5-15-11-14(8-9-21-15)19(25)22-13(3)18(24)23-17-7-6-12(2)10-16(17)20/h6-11,13H,4-5H2,1-3H3,(H,22,25)(H,23,24)
• InChIKey: BJRKLNJBWQJYNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluoro-4-methylphenyl)-2-[(2-propylpyridin-4-yl)formamido]propanamide
• IUPAC Traditional name: N-(2-fluoro-4-methylphenyl)-2-[(2-propylpyridin-4-yl)formamido]propanamide
• Synonyms: N-{2-[(2-fluoro-4-methylphenyl)amino]-1-methyl-2-oxoethyl}-2-propylisonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.599057
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2337556
• LogD (pH = 7.4): 3.2433865
• Log P: 3.2435372
• Molar Refractivity: 95.809 cm^3
• Polarizability: 35.470222 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.27
• LOG S: -4.5
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6