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

• ChemBase ID: 381549
• Molecular Formular: C24H21F2NO4S
• Molecular Mass: 457.4896464
• Monoisotopic Mass: 457.1159356
• SMILES: S(=O)(=O)(c1ccc(c2cc3c(OC(C3)CNC(=O)Cc3cc(c(cc3)F)F)cc2)cc1)C
• Canonical SMILES: O=C(Cc1ccc(c(c1)F)F)NCC1Cc2c(O1)ccc(c2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C24H21F2NO4S/c1-32(29,30)20-6-3-16(4-7-20)17-5-9-23-18(12-17)13-19(31-23)14-27-24(28)11-15-2-8-21(25)22(26)10-15/h2-10,12,19H,11,13-14H2,1H3,(H,27,28)
• InChIKey: VANOFCWKPLEKMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.030588
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5443704
• LogD (pH = 7.4): 3.5443704
• Log P: 3.5443704
• Molar Refractivity: 117.1891 cm^3
• Polarizability: 46.53182 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: 3.44
• LOG S: -6.21
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5