N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 758255
• 分子式: C18H17N3O3S2
• 平均质量: 387.47588
• 单一同位素质量: 387.07113342
• SMILES: n12c(C(=O)NC3CS(=O)(=O)C=C3)csc1nc(c2)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1cn2c(n1)scc2C(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C18H17N3O3S2/c1-2-12-3-5-13(6-4-12)15-9-21-16(10-25-18(21)20-15)17(22)19-14-7-8-26(23,24)11-14/h3-10,14H,2,11H2,1H3,(H,19,22)
• InChIKey: TZQFHTOVZLMYTJ-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-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.952029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8732548
• LogD (pH = 7.4): 1.8748618
• Log P: 1.8748823
• 摩尔折射率: 112.2325 cm^3
• 极化性: 39.953842 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: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.54
• 极化表面积: 80.54 Å^2
• 可自由旋转的化学键: 4