3-[(2-fluorophenyl)formamido]-N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]propanamide

• ChemBase ID: 325092
• Molecular Formular: C18H20FN3O3
• Molecular Mass: 345.3681032
• Monoisotopic Mass: 345.14886974
• SMILES: c1(C(=O)NCCC(=O)NCc2c(c(c(cn2)C)O)C)c(F)cccc1
• Canonical SMILES: O=C(NCc1ncc(c(c1C)O)C)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C18H20FN3O3/c1-11-9-21-15(12(2)17(11)24)10-22-16(23)7-8-20-18(25)13-5-3-4-6-14(13)19/h3-6,9H,7-8,10H2,1-2H3,(H,20,25)(H,21,24)(H,22,23)
• InChIKey: RZHRSDCOJBPGGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)formamido]-N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]propanamide
• IUPAC Traditional name: 3-[(2-fluorophenyl)formamido]-N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]propanamide
• Synonyms: 2-fluoro-N-(3-{[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]amino}-3-oxopropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.790986
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6304753
• LogD (pH = 7.4): 1.6333308
• Log P: 1.6335436
• Molar Refractivity: 91.7492 cm^3
• Polarizability: 34.287964 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.75
• LOG S: -3.21
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 6