2,2-dimethyl-5-{[(thiophen-3-yl)amino]methylidene}-1,3-dioxane-4,6-dione

• ChemBase编号: 288769
• 分子式: C11H11NO4S
• 平均质量: 253.27434
• 单一同位素质量: 253.04087884
• SMILES: O=C1C(=CNc2cscc2)C(=O)OC(O1)(C)C
• Canonical SMILES: O=C1OC(C)(C)OC(=O)C1=CNc1cscc1
• InChI: InChI=1S/C11H11NO4S/c1-11(2)15-9(13)8(10(14)16-11)5-12-7-3-4-17-6-7/h3-6,12H,1-2H3
• InChIKey: UIJLEUVLTRJTAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-5-{[(thiophen-3-yl)amino]methylidene}-1,3-dioxane-4,6-dione
• IUPAC传统名: 2,2-dimethyl-5-[(thiophen-3-ylamino)methylidene]-1,3-dioxane-4,6-dione
• 别名: 2,2-Dimethyl-5-((thiophen-3-ylamino)methylene)-1,3-dioxane-4,6-dione

登记号

• CAS号: 913377-45-4
• PubChem SID: 180674300
• PubChem CID: 22250087

理论计算性质

• Acid pKa: 10.466537
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9191437
• LogD (pH = 7.4): 1.9187943
• Log P: 1.9191482
• 摩尔折射率: 62.6825 cm^3
• 极化性: 23.681768 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%