3-[(2,6-dihydroxyphenyl)formamido]-N-(4-fluoro-2-methylphenyl)propanamide

• ChemBase ID: 709620
• Molecular Formular: C17H17FN2O4
• Molecular Mass: 332.3262832
• Monoisotopic Mass: 332.11723525
• SMILES: c1(C(=O)NCCC(=O)Nc2c(cc(cc2)F)C)c(O)cccc1O
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCNC(=O)c1c(O)cccc1O
• InChI: InChI=1S/C17H17FN2O4/c1-10-9-11(18)5-6-12(10)20-15(23)7-8-19-17(24)16-13(21)3-2-4-14(16)22/h2-6,9,21-22H,7-8H2,1H3,(H,19,24)(H,20,23)
• InChIKey: KOBVUBGAJRJZMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,6-dihydroxyphenyl)formamido]-N-(4-fluoro-2-methylphenyl)propanamide
• IUPAC Traditional name: 3-[(2,6-dihydroxyphenyl)formamido]-N-(4-fluoro-2-methylphenyl)propanamide
• Synonyms: N-{3-[(4-fluoro-2-methylphenyl)amino]-3-oxopropyl}-2,6-dihydroxybenzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.041822
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 3.5446165
• LogD (pH = 7.4): 3.4564488
• Log P: 3.545853
• Molar Refractivity: 88.3138 cm^3
• Polarizability: 32.204395 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 3.58
• LOG S: -4.1
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 5