2-({[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase ID: 412818
• Molecular Formular: C17H26N4O2S
• Molecular Mass: 350.47894
• Monoisotopic Mass: 350.17764709
• SMILES: c1(c(n2c(n1)scc2)CN(CCO)C)C(=O)N1CCCCCCC1
• Canonical SMILES: OCCN(Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1)C
• InChI: InChI=1S/C17H26N4O2S/c1-19(9-11-22)13-14-15(18-17-21(14)10-12-24-17)16(23)20-7-5-3-2-4-6-8-20/h10,12,22H,2-9,11,13H2,1H3
• InChIKey: MOHSQIWUCCWLDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(methyl)amino)ethanol
• Synonyms: 2-[{[6-(azocan-1-ylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593102
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3318509
• LogD (pH = 7.4): 1.1682415
• Log P: 1.3878928
• Molar Refractivity: 108.0687 cm^3
• Polarizability: 36.517494 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.55
• LOG S: -3.93
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 5