N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(4-fluorophenyl)acetamide

• ChemBase ID: 594732
• Molecular Formular: C23H19F2NO3S
• Molecular Mass: 427.4636664
• Monoisotopic Mass: 427.10537091
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)Cc2ccc(F)cc2)sc(cc1)C(=O)C
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C23H19F2NO3S/c1-13(27)20-6-7-21(30-20)19-11-17(25)9-15-10-18(29-23(15)19)12-26-22(28)8-14-2-4-16(24)5-3-14/h2-7,9,11,18H,8,10,12H2,1H3,(H,26,28)
• InChIKey: NHEUSUUYMWQDLX-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-(4-fluorophenyl)acetamide
• IUPAC Traditional name: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(4-fluorophenyl)acetamide
• Synonyms: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(4-fluorophenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.895873
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.171297
• LogD (pH = 7.4): 4.1712966
• Log P: 4.171297
• Molar Refractivity: 110.2623 cm^3
• Polarizability: 42.98815 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.65
• LOG S: -7.02
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6