2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase ID: 365653
• Molecular Formular: C23H21N3O4S2
• Molecular Mass: 467.56054
• Monoisotopic Mass: 467.09734817
• SMILES: c12nc(cn1ccs2)CC(=O)NCC1Oc2c(cc(c3ccc(S(=O)(=O)C)cc3)cc2)C1
• Canonical SMILES: O=C(Cc1cn2c(n1)scc2)NCC1Cc2c(O1)ccc(c2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C23H21N3O4S2/c1-32(28,29)20-5-2-15(3-6-20)16-4-7-21-17(10-16)11-19(30-21)13-24-22(27)12-18-14-26-8-9-31-23(26)25-18/h2-10,14,19H,11-13H2,1H3,(H,24,27)
• InChIKey: CRQXJDKJHDYSFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC Traditional name: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• Synonyms: 2-imidazo[2,1-b][1,3]thiazol-6-yl-N-({5-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.936642
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.45128
• LogD (pH = 7.4): 2.4646487
• Log P: 2.4648218
• Molar Refractivity: 133.8387 cm^3
• Polarizability: 48.852318 Å^3
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.05
• LOG S: -5.82
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 5