N-(4-{1-[5-(ethanesulfonyl)-2-hydroxyphenyl]-1H-imidazol-2-yl}phenyl)acetamide

• ChemBase ID: 478727
• Molecular Formular: C19H19N3O4S
• Molecular Mass: 385.43686
• Monoisotopic Mass: 385.1096271
• SMILES: n1(c(ncc1)c1ccc(NC(=O)C)cc1)c1cc(S(=O)(=O)CC)ccc1O
• Canonical SMILES: CCS(=O)(=O)c1ccc(c(c1)n1ccnc1c1ccc(cc1)NC(=O)C)O
• InChI: InChI=1S/C19H19N3O4S/c1-3-27(25,26)16-8-9-18(24)17(12-16)22-11-10-20-19(22)14-4-6-15(7-5-14)21-13(2)23/h4-12,24H,3H2,1-2H3,(H,21,23)
• InChIKey: IVRDGMLLOBXGOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{1-[5-(ethanesulfonyl)-2-hydroxyphenyl]-1H-imidazol-2-yl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{1-[5-(ethanesulfonyl)-2-hydroxyphenyl]imidazol-2-yl}phenyl)acetamide
• Synonyms: N-(4-{1-[5-(ethylsulfonyl)-2-hydroxyphenyl]-1H-imidazol-2-yl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7338347
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6149149
• LogD (pH = 7.4): 1.86521
• Log P: 1.9417098
• Molar Refractivity: 124.6211 cm^3
• Polarizability: 40.986603 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.27
• LOG S: -3.37
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 5