2-fluoro-5-(3-phenoxypropyl)benzamide

• ChemBase ID: 499803
• Molecular Formular: C16H16FNO2
• Molecular Mass: 273.3021432
• Monoisotopic Mass: 273.11650698
• SMILES: c1(C(=O)N)c(ccc(c1)CCCOc1ccccc1)F
• Canonical SMILES: NC(=O)c1cc(CCCOc2ccccc2)ccc1F
• InChI: InChI=1S/C16H16FNO2/c17-15-9-8-12(11-14(15)16(18)19)5-4-10-20-13-6-2-1-3-7-13/h1-3,6-9,11H,4-5,10H2,(H2,18,19)
• InChIKey: MLUFECHPIWULTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-(3-phenoxypropyl)benzamide
• IUPAC Traditional name: 2-fluoro-5-(3-phenoxypropyl)benzamide
• Synonyms: 2-fluoro-5-(3-phenoxypropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.83892
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2666197
• LogD (pH = 7.4): 3.266621
• Log P: 3.2666197
• Molar Refractivity: 75.7846 cm^3
• Polarizability: 28.539526 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.12
• LOG S: -3.86
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 6