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

• ChemBase ID: 562046
• Molecular Formular: C17H18N4O3S
• Molecular Mass: 358.41482
• Monoisotopic Mass: 358.10996146
• SMILES: c12nc(cn1CCS2)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H18N4O3S/c1-24-11-2-3-14-12(6-11)13(7-15(22)20-14)16(23)18-8-10-9-21-4-5-25-17(21)19-10/h2-3,6,9,13H,4-5,7-8H2,1H3,(H,18,23)(H,20,22)
• InChIKey: RKRNUEIGCPFUFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-6-methoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.359486
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7487738
• LogD (pH = 7.4): 0.79027563
• Log P: 0.79083335
• Molar Refractivity: 96.0162 cm^3
• Polarizability: 36.119316 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.45
• LOG S: -2.74
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 4