N-ethyl-N-[(4-fluorophenyl)methyl]-4-hydroxybenzamide

• ChemBase ID: 724580
• Molecular Formular: C16H16FNO2
• Molecular Mass: 273.3021432
• Monoisotopic Mass: 273.11650698
• SMILES: C(=O)(N(Cc1ccc(F)cc1)CC)c1ccc(cc1)O
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)O)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H16FNO2/c1-2-18(11-12-3-7-14(17)8-4-12)16(20)13-5-9-15(19)10-6-13/h3-10,19H,2,11H2,1H3
• InChIKey: JRIYAWNKBHBLNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[(4-fluorophenyl)methyl]-4-hydroxybenzamide
• IUPAC Traditional name: N-ethyl-N-[(4-fluorophenyl)methyl]-4-hydroxybenzamide
• Synonyms: N-ethyl-N-(4-fluorobenzyl)-4-hydroxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.45858
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1911814
• LogD (pH = 7.4): 3.155518
• Log P: 3.1916559
• Molar Refractivity: 76.4883 cm^3
• Polarizability: 28.538797 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.43
• LOG S: -2.69
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4