4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperazin-2-one

• ChemBase编号: 605598
• 分子式: C16H13FN4O2S
• 平均质量: 344.3634232
• 单一同位素质量: 344.0743249
• SMILES: n12c(C(=O)N3CC(=O)NCC3)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1csc2n1cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C16H13FN4O2S/c17-11-3-1-10(2-4-11)12-7-21-13(9-24-16(21)19-12)15(23)20-6-5-18-14(22)8-20/h1-4,7,9H,5-6,8H2,(H,18,22)
• InChIKey: KTTUBJLMKZWLHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperazin-2-one
• IUPAC传统名: 4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperazin-2-one
• 别名: 4-{[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.487869
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.90862256
• LogD (pH = 7.4): 0.9101933
• Log P: 0.9102137
• 摩尔折射率: 98.0768 cm^3
• 极化性: 33.340023 Å^3
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.88
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 2