1-{4-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 647396
• 分子式: C19H19FN4O3S
• 平均质量: 402.4425632
• 单一同位素质量: 402.11618971
• SMILES: n12c(C(=O)N3CCN(C(=O)C)CC3)csc1nc(c2)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)c1cn2c(n1)scc2C(=O)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H19FN4O3S/c1-12(25)22-5-7-23(8-6-22)18(26)16-11-28-19-21-15(10-24(16)19)13-3-4-17(27-2)14(20)9-13/h3-4,9-11H,5-8H2,1-2H3
• InChIKey: HTJIOVGQGONGHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperazin-1-yl}ethanone
• 别名: 3-[(4-acetyl-1-piperazinyl)carbonyl]-6-(3-fluoro-4-methoxyphenyl)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): 1.1017839
• LogD (pH = 7.4): 1.1033447
• Log P: 1.1033646
• 摩尔折射率: 114.0268 cm^3
• 极化性: 39.546844 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.97
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2