N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2,5-difluorophenyl)acetamide

• ChemBase ID: 511106
• Molecular Formular: C25H21F2NO3
• Molecular Mass: 421.4359464
• Monoisotopic Mass: 421.14894998
• SMILES: c1(c2cc3c(OC(C3)CNC(=O)Cc3c(ccc(c3)F)F)cc2)c(C(=O)C)cccc1
• Canonical SMILES: O=C(Cc1cc(F)ccc1F)NCC1Oc2c(C1)cc(cc2)c1ccccc1C(=O)C
• InChI: InChI=1S/C25H21F2NO3/c1-15(29)21-4-2-3-5-22(21)16-6-9-24-18(10-16)12-20(31-24)14-28-25(30)13-17-11-19(26)7-8-23(17)27/h2-11,20H,12-14H2,1H3,(H,28,30)
• InChIKey: WZZMBVZRUUQMJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2,5-difluorophenyl)acetamide
• IUPAC Traditional name: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2,5-difluorophenyl)acetamide
• Synonyms: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2,5-difluorophenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.702755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2617097
• LogD (pH = 7.4): 4.261709
• Log P: 4.2617097
• Molar Refractivity: 113.5883 cm^3
• Polarizability: 44.264904 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: 4.57
• LOG S: -6.54
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6