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

• ChemBase ID: 465053
• Molecular Formular: C21H23NO4S
• Molecular Mass: 385.47662
• Monoisotopic Mass: 385.13477922
• SMILES: S(=O)(=O)(c1ccc(c2c3OC(Cc3ccc2)CNC(=O)/C(=C/C)/C)cc1)C
• Canonical SMILES: C/C=C(/C(=O)NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)S(=O)(=O)C)\C
• InChI: InChI=1S/C21H23NO4S/c1-4-14(2)21(23)22-13-17-12-16-6-5-7-19(20(16)26-17)15-8-10-18(11-9-15)27(3,24)25/h4-11,17H,12-13H2,1-3H3,(H,22,23)/b14-4+
• InChIKey: RBKXEDILFHSWRU-LNKIKWGQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.246275
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9631045
• LogD (pH = 7.4): 2.9631052
• Log P: 2.9631052
• Molar Refractivity: 106.7127 cm^3
• Polarizability: 42.898403 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -5.54
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4