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

• ChemBase编号: 451944
• 分子式: C21H28N4O2S2
• 平均质量: 432.60262
• 单一同位素质量: 432.16536816
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1sccc1)CCO)C(=O)N1CCCCCCC1
• Canonical SMILES: OCCN(Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1)Cc1cccs1
• InChI: InChI=1S/C21H28N4O2S2/c26-12-10-23(15-17-7-6-13-28-17)16-18-19(22-21-25(18)11-14-29-21)20(27)24-8-4-2-1-3-5-9-24/h6-7,11,13-14,26H,1-5,8-10,12,15-16H2
• InChIKey: HJPHWPCNVZDOJM-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}(thiophen-2-ylmethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(thiophen-2-ylmethyl)amino)ethanol
• 别名: 2-[{[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(2-thienylmethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.591832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4492065
• LogD (pH = 7.4): 2.8588092
• Log P: 3.0252473
• 摩尔折射率: 129.5712 cm^3
• 极化性: 44.76647 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -2.77
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 7