2-[1-(furan-3-ylmethyl)-4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperazin-2-yl]ethan-1-ol

• ChemBase ID: 459027
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(N(Cc2cocc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C17H20N4O3S/c22-6-1-14-10-20(4-3-19(14)9-13-2-7-24-12-13)16(23)15-11-21-5-8-25-17(21)18-15/h2,5,7-8,11-12,14,22H,1,3-4,6,9-10H2
• InChIKey: QKTFAMPFESSPOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(furan-3-ylmethyl)-4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(furan-3-ylmethyl)-4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperazin-2-yl]ethanol
• Synonyms: 2-[1-(3-furylmethyl)-4-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921721
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23958097
• LogD (pH = 7.4): 0.5857888
• Log P: 0.6185565
• Molar Refractivity: 106.0162 cm^3
• Polarizability: 35.659973 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.01
• LOG S: -2.69
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 5