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

• ChemBase ID: 545780
• Molecular Formular: C22H15F4NO3S
• Molecular Mass: 449.4180128
• Monoisotopic Mass: 449.07087723
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)c2c(c(ccc2F)F)F)sc(cc1)C(=O)C
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccc(s1)C(=O)C)CNC(=O)c1c(F)ccc(c1F)F
• InChI: InChI=1S/C22H15F4NO3S/c1-10(28)17-4-5-18(31-17)14-8-12(23)6-11-7-13(30-21(11)14)9-27-22(29)19-15(24)2-3-16(25)20(19)26/h2-6,8,13H,7,9H2,1H3,(H,27,29)
• InChIKey: SNFSRULVLNZXTJ-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}-2,3,6-trifluorobenzamide
• IUPAC Traditional name: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,6-trifluorobenzamide
• Synonyms: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,6-trifluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.148909
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4765344
• LogD (pH = 7.4): 4.4764667
• Log P: 4.4765353
• Molar Refractivity: 106.6437 cm^3
• Polarizability: 40.466625 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: 4.35
• LOG S: -7.39
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5