7-fluoro-3-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase ID: 863551
• Molecular Formular: C21H17FN2O2S
• Molecular Mass: 380.4352832
• Monoisotopic Mass: 380.09947701
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)NCCc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C(c1oc2c(c1C)cccc2F)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C21H17FN2O2S/c1-13-15-8-5-9-16(22)20(15)26-19(13)21(25)23-11-10-18-24-17(12-27-18)14-6-3-2-4-7-14/h2-9,12H,10-11H2,1H3,(H,23,25)
• InChIKey: ALZJYJZEIYQCLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 7-fluoro-3-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-1-benzofuran-2-carboxamide
• Synonyms: 7-fluoro-3-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.162945
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5092945
• LogD (pH = 7.4): 4.5093303
• Log P: 4.5093307
• Molar Refractivity: 102.6209 cm^3
• Polarizability: 40.961517 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.41
• LOG S: -7.1
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 5