2-(2,3-dimethoxy-5-methylphenyl)-6-fluorobenzamide

• ChemBase ID: 843838
• Molecular Formular: C16H16FNO3
• Molecular Mass: 289.3015432
• Monoisotopic Mass: 289.1114216
• SMILES: c1(c(c2c(c(cc(c2)C)OC)OC)cccc1F)C(=O)N
• Canonical SMILES: COc1c(OC)cc(cc1c1cccc(c1C(=O)N)F)C
• InChI: InChI=1S/C16H16FNO3/c1-9-7-11(15(21-3)13(8-9)20-2)10-5-4-6-12(17)14(10)16(18)19/h4-8H,1-3H3,(H2,18,19)
• InChIKey: YPENDWHZODPJOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dimethoxy-5-methylphenyl)-6-fluorobenzamide
• IUPAC Traditional name: 2-(2,3-dimethoxy-5-methylphenyl)-6-fluorobenzamide
• Synonyms: 3-fluoro-2',3'-dimethoxy-5'-methylbiphenyl-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.153317
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8118923
• LogD (pH = 7.4): 2.811893
• Log P: 2.8118923
• Molar Refractivity: 78.4566 cm^3
• Polarizability: 30.565948 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: 1.87
• LOG S: -2.91
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4