N-ethyl-2-[4-fluoro-3-(hydroxymethyl)phenyl]benzamide

• ChemBase ID: 426731
• Molecular Formular: C16H16FNO2
• Molecular Mass: 273.3021432
• Monoisotopic Mass: 273.11650698
• SMILES: c1(c(C(=O)NCC)cccc1)c1cc(c(cc1)F)CO
• Canonical SMILES: CCNC(=O)c1ccccc1c1ccc(c(c1)CO)F
• InChI: InChI=1S/C16H16FNO2/c1-2-18-16(20)14-6-4-3-5-13(14)11-7-8-15(17)12(9-11)10-19/h3-9,19H,2,10H2,1H3,(H,18,20)
• InChIKey: ADPISZWGUBWNIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-[4-fluoro-3-(hydroxymethyl)phenyl]benzamide
• IUPAC Traditional name: N-ethyl-2-[4-fluoro-3-(hydroxymethyl)phenyl]benzamide
• Synonyms: N-ethyl-4'-fluoro-3'-(hydroxymethyl)biphenyl-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.432583
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4269476
• LogD (pH = 7.4): 2.4269476
• Log P: 2.4269476
• Molar Refractivity: 76.9502 cm^3
• Polarizability: 29.889473 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.6
• LOG S: -2.56
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4