ethyl 5-(1,1-dioxo-1λ6-thiomorpholine-4-carbonyl)-1H-imidazole-4-carboxylate

• ChemBase编号: 351703
• 分子式: C11H15N3O5S
• 平均质量: 301.3189
• 单一同位素质量: 301.0732416
• SMILES: c1(c(nc[nH]1)C(=O)OCC)C(=O)N1CCS(=O)(=O)CC1
• Canonical SMILES: CCOC(=O)c1nc[nH]c1C(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C11H15N3O5S/c1-2-19-11(16)9-8(12-7-13-9)10(15)14-3-5-20(17,18)6-4-14/h7H,2-6H2,1H3,(H,12,13)
• InChIKey: WAVDQTXGOCKQPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1,1-dioxo-1λ^6-thiomorpholine-4-carbonyl)-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-(1,1-dioxo-1λ^6-thiomorpholine-4-carbonyl)-1H-imidazole-4-carboxylate
• 别名: ethyl 5-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 6.388255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7684486
• LogD (pH = 7.4): -2.461843
• Log P: -1.7207386
• 摩尔折射率: 69.7658 cm^3
• 极化性: 27.304668 Å^3
• 极化表面积: 109.43 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: 6
• 质子供体: 1
• Log P: -2.18
• LOG S: -0.85
• 极化表面积: 109.43 Å^2
• 可自由旋转的化学键: 4