6-(4-chlorophenyl)-N-(6-hydroxy-6-methylheptan-2-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 360533
• 分子式: C20H24ClN3O2S
• 平均质量: 405.94146
• 单一同位素质量: 405.1277757
• SMILES: n12c(C(=O)NC(CCCC(O)(C)C)C)csc1nc(c2)c1ccc(cc1)Cl
• Canonical SMILES: CC(NC(=O)c1csc2n1cc(n2)c1ccc(cc1)Cl)CCCC(O)(C)C
• InChI: InChI=1S/C20H24ClN3O2S/c1-13(5-4-10-20(2,3)26)22-18(25)17-12-27-19-23-16(11-24(17)19)14-6-8-15(21)9-7-14/h6-9,11-13,26H,4-5,10H2,1-3H3,(H,22,25)
• InChIKey: SOTDDTLICIBCOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-chlorophenyl)-N-(6-hydroxy-6-methylheptan-2-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-chlorophenyl)-N-(6-hydroxy-6-methylheptan-2-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-chlorophenyl)-N-(5-hydroxy-1,5-dimethylhexyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.131707
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.868569
• LogD (pH = 7.4): 3.8701837
• Log P: 3.8702044
• 摩尔折射率: 120.8131 cm^3
• 极化性: 42.985767 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: 4.49
• LOG S: -7.01
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 7