N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide

• ChemBase ID: 494711
• Molecular Formular: C20H23NO4S
• Molecular Mass: 373.46592
• Monoisotopic Mass: 373.13477922
• SMILES: S(=O)(=O)(c1ccc(c2c3OC(Cc3ccc2)CNC(=O)CCC)cc1)C
• Canonical SMILES: CCCC(=O)NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C20H23NO4S/c1-3-5-19(22)21-13-16-12-15-6-4-7-18(20(15)25-16)14-8-10-17(11-9-14)26(2,23)24/h4,6-11,16H,3,5,12-13H2,1-2H3,(H,21,22)
• InChIKey: QSMIPWOOOXFEDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide
• IUPAC Traditional name: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide
• Synonyms: N-({7-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.263525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5697312
• LogD (pH = 7.4): 2.5697312
• Log P: 2.5697312
• Molar Refractivity: 101.2623 cm^3
• Polarizability: 41.295677 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: 2.56
• LOG S: -4.65
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 3