1-(5-{[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)azocane

• ChemBase编号: 522604
• 分子式: C21H29N7O2S
• 平均质量: 443.56566
• 单一同位素质量: 443.2103442
• SMILES: c1(c(n2c(n1)scc2)CN1CCN(c2nonc2C)CC1)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCN(CC1)c1nonc1C)ccs2)N1CCCCCCC1
• InChI: InChI=1S/C21H29N7O2S/c1-16-19(24-30-23-16)26-11-9-25(10-12-26)15-17-18(22-21-28(17)13-14-31-21)20(29)27-7-5-3-2-4-6-8-27/h13-14H,2-12,15H2,1H3
• InChIKey: WLGUSEKSYPQQBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)azocane
• IUPAC传统名: 1-(5-{[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)azocane
• 别名: 6-(1-azocanylcarbonyl)-5-{[4-(4-methyl-1,2,5-oxadiazol-3-yl)-1-piperazinyl]methyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7254887
• LogD (pH = 7.4): 2.122546
• Log P: 2.1309075
• 摩尔折射率: 133.6006 cm^3
• 极化性: 44.66496 Å^3
• 极化表面积: 83.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.08
• 极化表面积: 83.01 Å^2
• 可自由旋转的化学键: 4