1-(2-methoxyethyl)-4-[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperazine

• ChemBase编号: 366152
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: n12c(C(=O)N3CCN(CC3)CCOC)csc1nc(c2)c1c(C)cccc1
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1csc2n1cc(n2)c1ccccc1C
• InChI: InChI=1S/C20H24N4O2S/c1-15-5-3-4-6-16(15)17-13-24-18(14-27-20(24)21-17)19(25)23-9-7-22(8-10-23)11-12-26-2/h3-6,13-14H,7-12H2,1-2H3
• InChIKey: UBKOXXRGZVHKCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperazine
• IUPAC传统名: 1-(2-methoxyethyl)-4-[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperazine
• 别名: 3-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2347909
• LogD (pH = 7.4): 2.2954404
• Log P: 2.3578854
• 摩尔折射率: 119.1607 cm^3
• 极化性: 41.906754 Å^3
• 极化表面积: 50.08 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: 2.73
• LOG S: -3.35
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4