4-fluoro-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N,3-dimethylbenzamide

• ChemBase ID: 426216
• Molecular Formular: C17H16FNO3
• Molecular Mass: 301.3122432
• Monoisotopic Mass: 301.1114216
• SMILES: C(=O)(N(CC(=O)c1ccc(cc1)O)C)c1cc(c(cc1)F)C
• Canonical SMILES: Oc1ccc(cc1)C(=O)CN(C(=O)c1ccc(c(c1)C)F)C
• InChI: InChI=1S/C17H16FNO3/c1-11-9-13(5-8-15(11)18)17(22)19(2)10-16(21)12-3-6-14(20)7-4-12/h3-9,20H,10H2,1-2H3
• InChIKey: VMJLXTIKLZXJCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N,3-dimethylbenzamide
• IUPAC Traditional name: 4-fluoro-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N,3-dimethylbenzamide
• Synonyms: 4-fluoro-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N,3-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.729209
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8534813
• LogD (pH = 7.4): 2.690475
• Log P: 2.8560185
• Molar Refractivity: 82.07 cm^3
• Polarizability: 30.386806 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.35
• LOG S: -2.83
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4