3-[(2-fluorophenyl)formamido]-N-[1-(4-methylpyridin-2-yl)propyl]propanamide

• ChemBase ID: 353762
• Molecular Formular: C19H22FN3O2
• Molecular Mass: 343.3952832
• Monoisotopic Mass: 343.16960518
• SMILES: c1(C(=O)NCCC(=O)NC(c2nccc(c2)C)CC)c(F)cccc1
• Canonical SMILES: CCC(c1nccc(c1)C)NC(=O)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C19H22FN3O2/c1-3-16(17-12-13(2)8-10-21-17)23-18(24)9-11-22-19(25)14-6-4-5-7-15(14)20/h4-8,10,12,16H,3,9,11H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: JXPZITOCJQLPDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)formamido]-N-[1-(4-methylpyridin-2-yl)propyl]propanamide
• IUPAC Traditional name: 3-[(2-fluorophenyl)formamido]-N-[1-(4-methylpyridin-2-yl)propyl]propanamide
• Synonyms: 2-fluoro-N-(3-{[1-(4-methylpyridin-2-yl)propyl]amino}-3-oxopropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6932955
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.437807
• LogD (pH = 7.4): 2.513903
• Log P: 2.514974
• Molar Refractivity: 93.745 cm^3
• Polarizability: 35.55223 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.95
• LOG S: -2.07
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 7