6-(3-fluorophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 566428
• 分子式: C17H18FN3O2S
• 平均质量: 347.4071232
• 单一同位素质量: 347.11037605
• SMILES: n12c(nc(c2)c2cc(F)ccc2)scc1C(=O)NCC(CO)(C)C
• Canonical SMILES: OCC(CNC(=O)c1csc2n1cc(n2)c1cccc(c1)F)(C)C
• InChI: InChI=1S/C17H18FN3O2S/c1-17(2,10-22)9-19-15(23)14-8-24-16-20-13(7-21(14)16)11-4-3-5-12(18)6-11/h3-8,22H,9-10H2,1-2H3,(H,19,23)
• InChIKey: ZFISOIQPCCZKDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluorophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-fluorophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-fluorophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.741531
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.303282
• LogD (pH = 7.4): 2.3048584
• Log P: 2.3048787
• 摩尔折射率: 102.2626 cm^3
• 极化性: 35.276634 Å^3
• 极化表面积: 66.63 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: 4
• 质子供体: 2
• Log P: 3.33
• LOG S: -4.96
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 5