6-(2,5-dimethylphenyl)-N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 328856
• 分子式: C19H21N3O3S2
• 平均质量: 403.51834
• 单一同位素质量: 403.10243355
• SMILES: n12c(nc(c2)c2c(ccc(c2)C)C)scc1C(=O)NCC1CS(=O)(=O)CC1
• Canonical SMILES: Cc1ccc(c(c1)c1cn2c(n1)scc2C(=O)NCC1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C19H21N3O3S2/c1-12-3-4-13(2)15(7-12)16-9-22-17(10-26-19(22)21-16)18(23)20-8-14-5-6-27(24,25)11-14/h3-4,7,9-10,14H,5-6,8,11H2,1-2H3,(H,20,23)
• InChIKey: WDAODWJEZRBLNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylphenyl)-N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2,5-dimethylphenyl)-N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2,5-dimethylphenyl)-N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.012005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7435106
• LogD (pH = 7.4): 1.7450986
• Log P: 1.7451189
• 摩尔折射率: 118.1598 cm^3
• 极化性: 41.96094 Å^3
• 极化表面积: 80.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -5.75
• 极化表面积: 80.54 Å^2
• 可自由旋转的化学键: 4