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

• ChemBase编号: 851416
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: c1(c(n2c(n1)scc2)CN(CC(=O)OC)C)C(=O)N1CCCCCCC1
• Canonical SMILES: COC(=O)CN(Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1)C
• InChI: InChI=1S/C18H26N4O3S/c1-20(13-15(23)25-2)12-14-16(19-18-22(14)10-11-26-18)17(24)21-8-6-4-3-5-7-9-21/h10-11H,3-9,12-13H2,1-2H3
• InChIKey: PBSUVMNMFBYHIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(methyl)amino)acetate
• IUPAC传统名: methyl 2-({[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(methyl)amino)acetate
• 别名: methyl N-{[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-N-methylglycinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5815557
• LogD (pH = 7.4): 1.7001302
• Log P: 1.7018722
• 摩尔折射率: 112.6301 cm^3
• 极化性: 38.53296 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.97
• LOG S: -1.75
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5