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

• ChemBase ID: 319056
• Molecular Formular: C25H25NO4S
• Molecular Mass: 435.5353
• Monoisotopic Mass: 435.15042929
• SMILES: S(=O)(=O)(c1ccc(c2cc3c(OC(C3)CNC(=O)Cc3c(C)cccc3)cc2)cc1)C
• Canonical SMILES: O=C(Cc1ccccc1C)NCC1Cc2c(O1)ccc(c2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C25H25NO4S/c1-17-5-3-4-6-19(17)15-25(27)26-16-22-14-21-13-20(9-12-24(21)30-22)18-7-10-23(11-8-18)31(2,28)29/h3-13,22H,14-16H2,1-2H3,(H,26,27)
• InChIKey: ZAGDDVDMYSNFJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.448731
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.772388
• LogD (pH = 7.4): 3.772388
• Log P: 3.772388
• Molar Refractivity: 121.7975 cm^3
• Polarizability: 48.974728 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.68
• LOG S: -5.93
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5