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

• ChemBase ID: 314673
• Molecular Formular: C25H21NO4S
• Molecular Mass: 431.50354
• Monoisotopic Mass: 431.11912916
• SMILES: S(=O)(=O)(c1ccc(c2c3OC(Cc3ccc2)CNC(=O)C#Cc2ccccc2)cc1)C
• Canonical SMILES: O=C(C#Cc1ccccc1)NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C25H21NO4S/c1-31(28,29)22-13-11-19(12-14-22)23-9-5-8-20-16-21(30-25(20)23)17-26-24(27)15-10-18-6-3-2-4-7-18/h2-9,11-14,21H,16-17H2,1H3,(H,26,27)
• InChIKey: GRUBUFZCELNWHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 3.8001764
• LogD (pH = 7.4): 3.8001761
• Log P: 3.8001764
• Molar Refractivity: 117.839 cm^3
• Polarizability: 47.94859 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.001898
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.68
• LOG S: -7.1
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4