methyl 3-(5-formylfuran-2-yl)-4-methylthiophene-2-carboxylate

• ChemBase编号: 86250
• 分子式: C12H10O4S
• 平均质量: 250.2704
• 单一同位素质量: 250.0299798
• SMILES: s1c(c(c2ccc(o2)C=O)c(c1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1scc(c1c1ccc(o1)C=O)C
• InChI: InChI=1S/C12H10O4S/c1-7-6-17-11(12(14)15-2)10(7)9-4-3-8(5-13)16-9/h3-6H,1-2H3
• InChIKey: FQKWEXXBELHYRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(5-formylfuran-2-yl)-4-methylthiophene-2-carboxylate
• IUPAC传统名: methyl 3-(5-formylfuran-2-yl)-4-methylthiophene-2-carboxylate
• 别名: methyl 3-(5-formyl-2-furyl)-4-methylthiophene-2-carboxylate

登记号

• MDL号: MFCD00832844
• PubChem SID: 162073366
• PubChem CID: 2798145

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.743001
• LogD (pH = 7.4): 2.743001
• Log P: 2.743001
• 摩尔折射率: 64.003 cm^3
• 极化性: 24.945835 Å^3
• 极化表面积: 56.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true