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

• ChemBase编号: 540288
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: n12c(C(=O)NC(CCCC(O)(C)C)C)csc1nc(c2)c1ccccc1
• Canonical SMILES: CC(NC(=O)c1csc2n1cc(n2)c1ccccc1)CCCC(O)(C)C
• InChI: InChI=1S/C20H25N3O2S/c1-14(8-7-11-20(2,3)25)21-18(24)17-13-26-19-22-16(12-23(17)19)15-9-5-4-6-10-15/h4-6,9-10,12-14,25H,7-8,11H2,1-3H3,(H,21,24)
• InChIKey: HDYWZBXRECRCSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.131764
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2645252
• LogD (pH = 7.4): 3.266139
• Log P: 3.2661598
• 摩尔折射率: 116.0083 cm^3
• 极化性: 41.11312 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: 3.77
• LOG S: -6.21
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 7