N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 859013
• Molecular Formular: C17H16N4O2S
• Molecular Mass: 340.39954
• Monoisotopic Mass: 340.09939677
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)NCc1n2c(=NCC2)sc1
• Canonical SMILES: O=C(c1cc(=O)n(c2c1cccc2)C)NCc1csc2=NCCn12
• InChI: InChI=1S/C17H16N4O2S/c1-20-14-5-3-2-4-12(14)13(8-15(20)22)16(23)19-9-11-10-24-17-18-6-7-21(11)17/h2-5,8,10H,6-7,9H2,1H3,(H,19,23)
• InChIKey: KANJBURHRHKZAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-1-methyl-2-oxoquinoline-4-carboxamide
• Synonyms: N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.90106
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.11924805
• LogD (pH = 7.4): 0.4188008
• Log P: 0.43273365
• Molar Refractivity: 95.4257 cm^3
• Polarizability: 35.351063 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.49
• LOG S: -2.1
• Polar Surface Area: 66.7 Å^2
• Rotatable Bonds: 3