N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3-methyl-1H-1,2,4-triazol-5-yl)acetamide

• ChemBase ID: 529564
• Molecular Formular: C21H22N4O4S
• Molecular Mass: 426.48878
• Monoisotopic Mass: 426.1361762
• SMILES: S(=O)(=O)(c1ccc(c2c3OC(Cc3ccc2)CNC(=O)Cc2nc(n[nH]2)C)cc1)C
• Canonical SMILES: O=C(Cc1[nH]nc(n1)C)NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C21H22N4O4S/c1-13-23-19(25-24-13)11-20(26)22-12-16-10-15-4-3-5-18(21(15)29-16)14-6-8-17(9-7-14)30(2,27)28/h3-9,16H,10-12H2,1-2H3,(H,22,26)(H,23,24,25)
• InChIKey: GLBAXWLLMWJBQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3-methyl-1H-1,2,4-triazol-5-yl)acetamide
• IUPAC Traditional name: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(5-methyl-2H-1,2,4-triazol-3-yl)acetamide
• Synonyms: N-({7-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8519096
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8365738
• LogD (pH = 7.4): 1.7114414
• Log P: 1.8385296
• Molar Refractivity: 113.7194 cm^3
• Polarizability: 44.904182 Å^3
• Polar Surface Area: 114.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.07
• LOG S: -5.17
• Polar Surface Area: 114.04 Å^2
• Rotatable Bonds: 5