N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 365559
• Molecular Formular: C18H16N4O2S
• Molecular Mass: 352.41024
• Monoisotopic Mass: 352.09939677
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNC(=O)c1c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)NCc1cn2c(n1)sc(c2C)C
• InChI: InChI=1S/C18H16N4O2S/c1-10-11(2)25-18-20-12(9-22(10)18)8-19-17(24)14-7-16(23)21-15-6-4-3-5-13(14)15/h3-7,9H,8H2,1-2H3,(H,19,24)(H,21,23)
• InChIKey: VBWYRPZKFUVTOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-[(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-oxo-1,2-dihydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.360251
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9315722
• LogD (pH = 7.4): 1.9757402
• Log P: 1.976335
• Molar Refractivity: 109.7481 cm^3
• Polarizability: 35.81927 Å^3
• Polar Surface Area: 75.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.98
• LOG S: -4.31
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3