N-[2-(2-ethylphenoxy)ethyl]-2-fluoro-6-hydroxy-N-methylbenzamide

• ChemBase ID: 759011
• Molecular Formular: C18H20FNO3
• Molecular Mass: 317.3547032
• Monoisotopic Mass: 317.14272173
• SMILES: c1(C(=O)N(CCOc2c(CC)cccc2)C)c(F)cccc1O
• Canonical SMILES: CCc1ccccc1OCCN(C(=O)c1c(O)cccc1F)C
• InChI: InChI=1S/C18H20FNO3/c1-3-13-7-4-5-10-16(13)23-12-11-20(2)18(22)17-14(19)8-6-9-15(17)21/h4-10,21H,3,11-12H2,1-2H3
• InChIKey: GERVNKPJGKUWCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-ethylphenoxy)ethyl]-2-fluoro-6-hydroxy-N-methylbenzamide
• IUPAC Traditional name: N-[2-(2-ethylphenoxy)ethyl]-2-fluoro-6-hydroxy-N-methylbenzamide
• Synonyms: N-[2-(2-ethylphenoxy)ethyl]-2-fluoro-6-hydroxy-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.399956
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3570232
• LogD (pH = 7.4): 4.0647173
• Log P: 4.3624144
• Molar Refractivity: 87.3215 cm^3
• Polarizability: 32.843178 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.04
• LOG S: -4.38
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6