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

• ChemBase ID: 338875
• Molecular Formular: C23H19F2NO4S
• Molecular Mass: 443.4630664
• Monoisotopic Mass: 443.10028553
• SMILES: S(=O)(=O)(c1ccc(c2cc3c(OC(C3)CNC(=O)c3c(cc(cc3)F)F)cc2)cc1)C
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)NCC1Cc2c(O1)ccc(c2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C23H19F2NO4S/c1-31(28,29)19-6-2-14(3-7-19)15-4-9-22-16(10-15)11-18(30-22)13-26-23(27)20-8-5-17(24)12-21(20)25/h2-10,12,18H,11,13H2,1H3,(H,26,27)
• InChIKey: KCXVOENMJREDKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0477915
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5642052
• LogD (pH = 7.4): 3.5642042
• Log P: 3.5642052
• Molar Refractivity: 113.1377 cm^3
• Polarizability: 44.49081 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: 3.39
• LOG S: -6.42
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4