5-(2,3-dimethoxyphenyl)-2-fluorobenzamide

• ChemBase ID: 482787
• Molecular Formular: C15H14FNO3
• Molecular Mass: 275.2749632
• Monoisotopic Mass: 275.09577153
• SMILES: c1(cc(c2c(c(OC)ccc2)OC)ccc1F)C(=O)N
• Canonical SMILES: COc1cccc(c1OC)c1ccc(c(c1)C(=O)N)F
• InChI: InChI=1S/C15H14FNO3/c1-19-13-5-3-4-10(14(13)20-2)9-6-7-12(16)11(8-9)15(17)18/h3-8H,1-2H3,(H2,17,18)
• InChIKey: NUNJYLOYVRLRCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dimethoxyphenyl)-2-fluorobenzamide
• IUPAC Traditional name: 5-(2,3-dimethoxyphenyl)-2-fluorobenzamide
• Synonyms: 4-fluoro-2',3'-dimethoxybiphenyl-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.78413
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2984707
• LogD (pH = 7.4): 2.2984724
• Log P: 2.298471
• Molar Refractivity: 73.4154 cm^3
• Polarizability: 28.798073 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.62
• LOG S: -2.59
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4