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

• ChemBase ID: 347273
• Molecular Formular: C23H27NO4S
• Molecular Mass: 413.52978
• Monoisotopic Mass: 413.16607935
• SMILES: S(=O)(=O)(c1ccc(c2cc3c(OC(C3)CNC(=O)CC3CCCC3)cc2)cc1)C
• Canonical SMILES: O=C(CC1CCCC1)NCC1Cc2c(O1)ccc(c2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C23H27NO4S/c1-29(26,27)21-9-6-17(7-10-21)18-8-11-22-19(13-18)14-20(28-22)15-24-23(25)12-16-4-2-3-5-16/h6-11,13,16,20H,2-5,12,14-15H2,1H3,(H,24,25)
• InChIKey: PTGIXBYHUCOVGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.524399
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2821617
• LogD (pH = 7.4): 3.282162
• Log P: 3.282162
• Molar Refractivity: 113.2107 cm^3
• Polarizability: 46.087856 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: 3.6
• LOG S: -5.61
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5