N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,6-difluorobenzamide

• ChemBase ID: 344615
• Molecular Formular: C22H16F3NO3S
• Molecular Mass: 431.4275496
• Monoisotopic Mass: 431.08029904
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)c2c(F)cccc2F)sc(cc1)C(=O)C
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccc(s1)C(=O)C)CNC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C22H16F3NO3S/c1-11(27)18-5-6-19(30-18)15-9-13(23)7-12-8-14(29-21(12)15)10-26-22(28)20-16(24)3-2-4-17(20)25/h2-7,9,14H,8,10H2,1H3,(H,26,28)
• InChIKey: BYFBDBUOEOKGSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,6-difluorobenzamide
• IUPAC Traditional name: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,6-difluorobenzamide
• Synonyms: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,6-difluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.684602
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.333833
• LogD (pH = 7.4): 4.3338137
• Log P: 4.3338337
• Molar Refractivity: 106.4273 cm^3
• Polarizability: 40.691006 Å^3
• Polar Surface Area: 55.4 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: 4.25
• LOG S: -7.12
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5