6-(2,5-dimethylphenyl)-N-(6-hydroxy-6-methylheptan-2-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 469000
• 分子式: C22H29N3O2S
• 平均质量: 399.54956
• 单一同位素质量: 399.19804818
• SMILES: n12c(C(=O)NC(CCCC(O)(C)C)C)csc1nc(c2)c1c(ccc(c1)C)C
• Canonical SMILES: CC(NC(=O)c1csc2n1cc(n2)c1cc(C)ccc1C)CCCC(O)(C)C
• InChI: InChI=1S/C22H29N3O2S/c1-14-8-9-15(2)17(11-14)18-12-25-19(13-28-21(25)24-18)20(26)23-16(3)7-6-10-22(4,5)27/h8-9,11-13,16,27H,6-7,10H2,1-5H3,(H,23,26)
• InChIKey: YSTOTSWXEWBSFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylphenyl)-N-(6-hydroxy-6-methylheptan-2-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2,5-dimethylphenyl)-N-(6-hydroxy-6-methylheptan-2-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2,5-dimethylphenyl)-N-(5-hydroxy-1,5-dimethylhexyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.132034
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.2913933
• LogD (pH = 7.4): 4.292982
• Log P: 4.2930026
• 摩尔折射率: 126.0907 cm^3
• 极化性: 44.64171 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.47
• LOG S: -7.29
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 7