4-{2-[2-(1-benzofuran-5-yl)-1H-imidazol-1-yl]ethyl}benzene-1-sulfonamide

• ChemBase ID: 578573
• Molecular Formular: C19H17N3O3S
• Molecular Mass: 367.42158
• Monoisotopic Mass: 367.09906242
• SMILES: S(=O)(=O)(c1ccc(CCn2c(ncc2)c2cc3c(occ3)cc2)cc1)N
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)CCn1ccnc1c1ccc2c(c1)cco2
• InChI: InChI=1S/C19H17N3O3S/c20-26(23,24)17-4-1-14(2-5-17)7-10-22-11-9-21-19(22)16-3-6-18-15(13-16)8-12-25-18/h1-6,8-9,11-13H,7,10H2,(H2,20,23,24)
• InChIKey: VUOCVGRYRPCQMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[2-(1-benzofuran-5-yl)-1H-imidazol-1-yl]ethyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{2-[2-(1-benzofuran-5-yl)imidazol-1-yl]ethyl}benzenesulfonamide
• Synonyms: 4-{2-[2-(1-benzofuran-5-yl)-1H-imidazol-1-yl]ethyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.39189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2982705
• LogD (pH = 7.4): 2.8607678
• Log P: 2.8815105
• Molar Refractivity: 109.3777 cm^3
• Polarizability: 40.17188 Å^3
• Polar Surface Area: 91.12 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: 2.25
• LOG S: -3.8
• Polar Surface Area: 91.12 Å^2
• Rotatable Bonds: 5