2,2-diphenyl-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase ID: 328053
• Molecular Formular: C28H24N2O2
• Molecular Mass: 420.50236
• Monoisotopic Mass: 420.18377802
• SMILES: c12OC(Cc2cccc1c1ccncc1)CNC(=O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C28H24N2O2/c31-28(26(21-8-3-1-4-9-21)22-10-5-2-6-11-22)30-19-24-18-23-12-7-13-25(27(23)32-24)20-14-16-29-17-15-20/h1-17,24,26H,18-19H2,(H,30,31)
• InChIKey: BJZZNZSKWFQZQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diphenyl-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC Traditional name: 2,2-diphenyl-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• Synonyms: 2,2-diphenyl-N-{[7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.359063
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.82535
• LogD (pH = 7.4): 4.8770647
• Log P: 4.877776
• Molar Refractivity: 125.2653 cm^3
• Polarizability: 50.008343 Å^3
• Polar Surface Area: 51.22 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: 4.73
• LOG S: -7.09
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6