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

• ChemBase编号: 699710
• 分子式: C20H27N5OS2
• 平均质量: 417.59128
• 单一同位素质量: 417.16570251
• SMILES: c1(c(n2c(n1)scc2)CN(C(c1nccs1)C)C)C(=O)N1CCCCCCC1
• Canonical SMILES: CN(C(c1nccs1)C)Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C20H27N5OS2/c1-15(18-21-8-12-27-18)23(2)14-16-17(22-20-25(16)11-13-28-20)19(26)24-9-6-4-3-5-7-10-24/h8,11-13,15H,3-7,9-10,14H2,1-2H3
• InChIKey: ADCAVRQLYZZMDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.612742
• LogD (pH = 7.4): 3.091886
• Log P: 3.1031914
• 摩尔折射率: 125.4183 cm^3
• 极化性: 43.268417 Å^3
• 极化表面积: 53.74 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: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.41
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5