N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methoxyquinoline-4-carboxamide

• ChemBase ID: 546535
• Molecular Formular: C17H16N4O2S
• Molecular Mass: 340.39954
• Monoisotopic Mass: 340.09939677
• SMILES: c12nc(cn1CCS2)CNC(=O)c1c2c(nc(c1)OC)cccc2
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H16N4O2S/c1-23-15-8-13(12-4-2-3-5-14(12)20-15)16(22)18-9-11-10-21-6-7-24-17(21)19-11/h2-5,8,10H,6-7,9H2,1H3,(H,18,22)
• InChIKey: IXFUWELZOGGEBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methoxyquinoline-4-carboxamide
• IUPAC Traditional name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methoxyquinoline-4-carboxamide
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methoxyquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.396759
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3923643
• LogD (pH = 7.4): 2.4338539
• Log P: 2.4344108
• Molar Refractivity: 93.1394 cm^3
• Polarizability: 36.483974 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.31
• LOG S: -2.8
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 4