4-(3-ethoxy-5-fluorophenyl)-N-methylbenzamide

• ChemBase ID: 498543
• Molecular Formular: C16H16FNO2
• Molecular Mass: 273.3021432
• Monoisotopic Mass: 273.11650698
• SMILES: c1(c2ccc(C(=O)NC)cc2)cc(cc(c1)OCC)F
• Canonical SMILES: CCOc1cc(F)cc(c1)c1ccc(cc1)C(=O)NC
• InChI: InChI=1S/C16H16FNO2/c1-3-20-15-9-13(8-14(17)10-15)11-4-6-12(7-5-11)16(19)18-2/h4-10H,3H2,1-2H3,(H,18,19)
• InChIKey: CODMBLIFKFBZAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-ethoxy-5-fluorophenyl)-N-methylbenzamide
• IUPAC Traditional name: 4-(3-ethoxy-5-fluorophenyl)-N-methylbenzamide
• Synonyms: 3'-ethoxy-5'-fluoro-N-methylbiphenyl-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.788725
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0366259
• LogD (pH = 7.4): 3.036626
• Log P: 3.036626
• Molar Refractivity: 76.5975 cm^3
• Polarizability: 29.951824 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.88
• LOG S: -3.65
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4