2-[2-(2,4-dimethylphenoxy)ethyl]-6-fluorobenzamide

• ChemBase ID: 675539
• Molecular Formular: C17H18FNO2
• Molecular Mass: 287.3287232
• Monoisotopic Mass: 287.13215704
• SMILES: c1(C(=O)N)c(F)cccc1CCOc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)OCCc1cccc(c1C(=O)N)F
• InChI: InChI=1S/C17H18FNO2/c1-11-6-7-15(12(2)10-11)21-9-8-13-4-3-5-14(18)16(13)17(19)20/h3-7,10H,8-9H2,1-2H3,(H2,19,20)
• InChIKey: UJMMKBSVEZDIJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2,4-dimethylphenoxy)ethyl]-6-fluorobenzamide
• IUPAC Traditional name: 2-[2-(2,4-dimethylphenoxy)ethyl]-6-fluorobenzamide
• Synonyms: 2-[2-(2,4-dimethylphenoxy)ethyl]-6-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Log P: 3.848894
• Molar Refractivity: 81.266 cm^3
• Polarizability: 30.225557 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.02979
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.848894
• LogD (pH = 7.4): 3.8488948

供应商提供(Chembridge)

• Log P: 3.36
• LOG S: -4.17
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 1