3-(3-hydroxyquinoxalin-2-yl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}propanamide

• ChemBase ID: 629794
• Molecular Formular: C17H17N5O2S
• Molecular Mass: 355.41418
• Monoisotopic Mass: 355.11029581
• SMILES: c12nc(cn1CCS2)CNC(=O)CCc1nc2c(nc1O)cccc2
• Canonical SMILES: O=C(NCc1cn2c(n1)SCC2)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C17H17N5O2S/c23-15(18-9-11-10-22-7-8-25-17(22)19-11)6-5-14-16(24)21-13-4-2-1-3-12(13)20-14/h1-4,10H,5-9H2,(H,18,23)(H,21,24)
• InChIKey: XXVXHGIMZPVLIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxyquinoxalin-2-yl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}propanamide
• IUPAC Traditional name: 3-(3-hydroxyquinoxalin-2-yl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}propanamide
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(3-hydroxy-2-quinoxalinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.039207
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7132695
• LogD (pH = 7.4): 1.7546884
• Log P: 1.7553447
• Molar Refractivity: 94.3568 cm^3
• Polarizability: 37.58375 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.62
• LOG S: -2.32
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 5