N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide

• ChemBase编号: 783780
• 分子式: C13H17N3O3S2
• 平均质量: 327.42238
• 单一同位素质量: 327.07113342
• SMILES: S1(=O)(=O)CC(N(C(=O)Cc2nc3n(c2)ccs3)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)C(=O)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C13H17N3O3S2/c1-2-16(11-3-6-21(18,19)9-11)12(17)7-10-8-15-4-5-20-13(15)14-10/h4-5,8,11H,2-3,6-7,9H2,1H3
• InChIKey: UHGYNIANUMRXJE-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-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.41934493
• LogD (pH = 7.4): -0.40602216
• Log P: -0.40584955
• 摩尔折射率: 91.3632 cm^3
• 极化性: 31.473724 Å^3
• 极化表面积: 71.75 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: 4
• 质子供体: 0
• Log P: 0.45
• LOG S: -1.97
• 极化表面积: 71.75 Å^2
• 可自由旋转的化学键: 4