N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 782924
• 分子式: C11H11N3O3S2
• 平均质量: 297.35334
• 单一同位素质量: 297.02418323
• SMILES: c1(n2c(nc1C)scc2)C(=O)NC1CS(=O)(=O)C=C1
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C11H11N3O3S2/c1-7-9(14-3-4-18-11(14)12-7)10(15)13-8-2-5-19(16,17)6-8/h2-5,8H,6H2,1H3,(H,13,15)
• InChIKey: GEKGQUSWKWUBPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.77082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.98566365
• LogD (pH = 7.4): -0.98482394
• Log P: -0.9848132
• 摩尔折射率: 82.4176 cm^3
• 极化性: 27.314999 Å^3
• 极化表面积: 80.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.23
• 极化表面积: 80.54 Å^2
• 可自由旋转的化学键: 2