7-fluoro-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-3-methyl-1-benzofuran-2-carboxamide

• ChemBase ID: 355878
• Molecular Formular: C23H19FN2O3
• Molecular Mass: 390.4069632
• Monoisotopic Mass: 390.1379707
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)NC(c1ccc(cc1)OC)c1ccncc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)NC(=O)c1oc2c(c1C)cccc2F
• InChI: InChI=1S/C23H19FN2O3/c1-14-18-4-3-5-19(24)22(18)29-21(14)23(27)26-20(16-10-12-25-13-11-16)15-6-8-17(28-2)9-7-15/h3-13,20H,1-2H3,(H,26,27)
• InChIKey: MTFPAXBCHLZYCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-3-methyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 7-fluoro-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-3-methyl-1-benzofuran-2-carboxamide
• Synonyms: 7-fluoro-N-[(4-methoxyphenyl)(4-pyridinyl)methyl]-3-methyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.190341
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8098984
• LogD (pH = 7.4): 3.914617
• Log P: 3.9161797
• Molar Refractivity: 107.211 cm^3
• Polarizability: 41.606167 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.61
• LOG S: -6.1
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 4