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

• ChemBase编号: 829884
• 分子式: C13H17N3O3S2
• 平均质量: 327.42238
• 单一同位素质量: 327.07113342
• SMILES: c1(n2c(nc1C)scc2)C(=O)N(C1CS(=O)(=O)CC1)CC
• Canonical SMILES: CCN(C(=O)c1c(C)nc2n1ccs2)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C13H17N3O3S2/c1-3-15(10-4-7-21(18,19)8-10)12(17)11-9(2)14-13-16(11)5-6-20-13/h5-6,10H,3-4,7-8H2,1-2H3
• InChIKey: LIKCQMKLSXEXQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7213172
• LogD (pH = 7.4): -0.72050434
• Log P: -0.720494
• 摩尔折射率: 92.1528 cm^3
• 极化性: 31.208359 Å^3
• 极化表面积: 71.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.14
• LOG S: -1.54
• 极化表面积: 71.75 Å^2
• 可自由旋转的化学键: 2