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

• ChemBase ID: 527662
• Molecular Formular: C24H20FNO4S
• Molecular Mass: 437.4833032
• Monoisotopic Mass: 437.10970735
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)C2Oc3c(C2)cccc3)sc(cc1)C(=O)C
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccc(s1)C(=O)C)CNC(=O)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C24H20FNO4S/c1-13(27)21-6-7-22(31-21)18-11-16(25)8-15-9-17(29-23(15)18)12-26-24(28)20-10-14-4-2-3-5-19(14)30-20/h2-8,11,17,20H,9-10,12H2,1H3,(H,26,28)
• InChIKey: IBENAUYBJHBGBU-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-dihydro-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1-benzofuran-2-carboxamide
• Synonyms: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.011957
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9630036
• LogD (pH = 7.4): 3.9630027
• Log P: 3.9630036
• Molar Refractivity: 114.341 cm^3
• Polarizability: 45.10278 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.57
• LOG S: -6.52
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5