1-[2-(5-{imidazo[2,1-b][1,3]thiazol-6-yl}-1,2,4-oxadiazol-3-yl)ethyl]-4-methylpiperazine

• ChemBase编号: 694354
• 分子式: C14H18N6OS
• 平均质量: 318.39732
• 单一同位素质量: 318.12628023
• SMILES: c1(c2nc(no2)CCN2CCN(CC2)C)nc2n(c1)ccs2
• Canonical SMILES: CN1CCN(CC1)CCc1noc(n1)c1cn2c(n1)scc2
• InChI: InChI=1S/C14H18N6OS/c1-18-4-6-19(7-5-18)3-2-12-16-13(21-17-12)11-10-20-8-9-22-14(20)15-11/h8-10H,2-7H2,1H3
• InChIKey: LKODKCDHUJQEQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0553871
• LogD (pH = 7.4): 0.73389435
• Log P: 1.5598689
• 摩尔折射率: 107.661 cm^3
• 极化性: 32.547783 Å^3
• 极化表面积: 62.7 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: 6
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.15
• 极化表面积: 62.7 Å^2
• 可自由旋转的化学键: 4