6-(4-chlorophenyl)-N-(2-methoxy-2-methylpropyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 760041
• 分子式: C17H18ClN3O2S
• 平均质量: 363.86172
• 单一同位素质量: 363.08082551
• SMILES: n12c(nc(c2)c2ccc(cc2)Cl)scc1C(=O)NCC(OC)(C)C
• Canonical SMILES: COC(CNC(=O)c1csc2n1cc(n2)c1ccc(cc1)Cl)(C)C
• InChI: InChI=1S/C17H18ClN3O2S/c1-17(2,23-3)10-19-15(22)14-9-24-16-20-13(8-21(14)16)11-4-6-12(18)7-5-11/h4-9H,10H2,1-3H3,(H,19,22)
• InChIKey: BZCXAXCYDFZYCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-chlorophenyl)-N-(2-methoxy-2-methylpropyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-chlorophenyl)-N-(2-methoxy-2-methylpropyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-chlorophenyl)-N-(2-methoxy-2-methylpropyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.976635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0732288
• LogD (pH = 7.4): 3.0748441
• Log P: 3.0748649
• 摩尔折射率: 107.0345 cm^3
• 极化性: 37.543964 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 4.11
• LOG S: -5.82
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4