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

• ChemBase ID: 778506
• Molecular Formular: C21H23NO4S
• Molecular Mass: 385.47662
• Monoisotopic Mass: 385.13477922
• SMILES: S(=O)(=O)(c1ccc(c2c3OC(Cc3ccc2)CNC(=O)CC2CC2)cc1)C
• Canonical SMILES: O=C(CC1CC1)NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C21H23NO4S/c1-27(24,25)18-9-7-15(8-10-18)19-4-2-3-16-12-17(26-21(16)19)13-22-20(23)11-14-5-6-14/h2-4,7-10,14,17H,5-6,11-13H2,1H3,(H,22,23)
• InChIKey: AMDMMEGIUJSVMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.225096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3930244
• LogD (pH = 7.4): 2.3930244
• Log P: 2.3930244
• Molar Refractivity: 104.0087 cm^3
• Polarizability: 42.408226 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: 2.48
• LOG S: -4.96
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5