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

• ChemBase编号: 555528
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-({[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(methyl)amino)-N-methylacetamide
• IUPAC传统名: 2-({[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(methyl)amino)-N-methylacetamide
• 别名: N~2~-{[6-(azocan-1-ylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-N~1~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 14.981991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44155082
• LogD (pH = 7.4): 0.95978785
• Log P: 0.9727116
• 摩尔折射率: 114.5799 cm^3
• 极化性: 38.96041 Å^3
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.64
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 5