(2,6-dichloropyridin-4-yl)methyl thiophene-2-carboxylate

• ChemBase编号: 86424
• 分子式: C11H7Cl2NO2S
• 平均质量: 288.14978
• 单一同位素质量: 286.95745483
• SMILES: n1c(cc(cc1Cl)COC(=O)c1cccs1)Cl
• Canonical SMILES: Clc1cc(COC(=O)c2cccs2)cc(n1)Cl
• InChI: InChI=1S/C11H7Cl2NO2S/c12-9-4-7(5-10(13)14-9)6-16-11(15)8-2-1-3-17-8/h1-5H,6H2
• InChIKey: GFKSPTOLUOOWMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,6-dichloropyridin-4-yl)methyl thiophene-2-carboxylate
• IUPAC传统名: (2,6-dichloropyridin-4-yl)methyl thiophene-2-carboxylate
• 别名: (2,6-dichloro-4-pyridyl)methyl thiophene-2-carboxylate

登记号

• MDL号: MFCD00113667
• PubChem SID: 162073540
• PubChem CID: 2798857

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0448484
• LogD (pH = 7.4): 4.0448484
• Log P: 4.0448484
• 摩尔折射率: 69.1611 cm^3
• 极化性: 26.11541 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true