N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-benzofuran-2-carboxamide

• ChemBase ID: 364688
• Molecular Formular: C25H21NO5S
• Molecular Mass: 447.50294
• Monoisotopic Mass: 447.11404378
• SMILES: c1(oc2c(c1)cccc2)C(=O)NCC1Oc2c(cc(c3ccc(S(=O)(=O)C)cc3)cc2)C1
• Canonical SMILES: O=C(c1cc2c(o1)cccc2)NCC1Cc2c(O1)ccc(c2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C25H21NO5S/c1-32(28,29)21-9-6-16(7-10-21)17-8-11-23-19(12-17)13-20(30-23)15-26-25(27)24-14-18-4-2-3-5-22(18)31-24/h2-12,14,20H,13,15H2,1H3,(H,26,27)
• InChIKey: CHFWJAMEADKQQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-benzofuran-2-carboxamide
• Synonyms: N-({5-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.460518
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.357926
• LogD (pH = 7.4): 3.3579257
• Log P: 3.357926
• Molar Refractivity: 121.4235 cm^3
• Polarizability: 49.534626 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.8
• LOG S: -6.51
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 4