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

• ChemBase ID: 370187
• Molecular Formular: C21H23NO4S
• Molecular Mass: 385.47662
• Monoisotopic Mass: 385.13477922
• SMILES: S(=O)(=O)(c1ccc(c2c3OC(Cc3ccc2)CNC(=O)CCC=C)cc1)C
• Canonical SMILES: C=CCCC(=O)NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C21H23NO4S/c1-3-4-8-20(23)22-14-17-13-16-6-5-7-19(21(16)26-17)15-9-11-18(12-10-15)27(2,24)25/h3,5-7,9-12,17H,1,4,8,13-14H2,2H3,(H,22,23)
• InChIKey: KQSXFXJVHLVYJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.285635
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.710312
• LogD (pH = 7.4): 2.7103121
• Log P: 2.7103121
• Molar Refractivity: 105.9074 cm^3
• Polarizability: 42.898403 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.61
• LOG S: -4.9
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 6