7-fluoro-3-methyl-N-[1-(thiophen-2-yl)propyl]-1-benzofuran-2-carboxamide

• ChemBase ID: 402944
• Molecular Formular: C17H16FNO2S
• Molecular Mass: 317.3778432
• Monoisotopic Mass: 317.08857798
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)NC(c1sccc1)CC
• Canonical SMILES: CCC(c1cccs1)NC(=O)c1oc2c(c1C)cccc2F
• InChI: InChI=1S/C17H16FNO2S/c1-3-13(14-8-5-9-22-14)19-17(20)15-10(2)11-6-4-7-12(18)16(11)21-15/h4-9,13H,3H2,1-2H3,(H,19,20)
• InChIKey: QYSGCZHEXUCPJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3-methyl-N-[1-(thiophen-2-yl)propyl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 7-fluoro-3-methyl-N-[1-(thiophen-2-yl)propyl]-1-benzofuran-2-carboxamide
• Synonyms: 7-fluoro-3-methyl-N-[1-(2-thienyl)propyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.099756
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.359262
• LogD (pH = 7.4): 4.359262
• Log P: 4.359262
• Molar Refractivity: 84.4546 cm^3
• Polarizability: 32.749207 Å^3
• Polar Surface Area: 42.24 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: 4.33
• LOG S: -5.46
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 3