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

• ChemBase ID: 555528
• Molecular Formular: C18H27N5O2S
• Molecular Mass: 377.50428
• Monoisotopic Mass: 377.18854613
• SMILES: c1(c(n2c(n1)scc2)CN(CC(=O)NC)C)C(=O)N1CCCCCCC1
• Canonical SMILES: CNC(=O)CN(Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1)C
• InChI: InChI=1S/C18H27N5O2S/c1-19-15(24)13-21(2)12-14-16(20-18-23(14)10-11-26-18)17(25)22-8-6-4-3-5-7-9-22/h10-11H,3-9,12-13H2,1-2H3,(H,19,24)
• InChIKey: DGLWFXGDUGUFIM-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)-N-methylacetamide
• IUPAC Traditional name: 2-({[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(methyl)amino)-N-methylacetamide
• Synonyms: N~2~-{[6-(azocan-1-ylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-N~1~,N~2~-dimethylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.981991
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44155082
• LogD (pH = 7.4): 0.95978785
• Log P: 0.9727116
• Molar Refractivity: 114.5799 cm^3
• Polarizability: 38.96041 Å^3
• Polar Surface Area: 69.95 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: 1.98
• LOG S: -3.64
• Polar Surface Area: 69.95 Å^2
• Rotatable Bonds: 5