methyl 2-methyl-5-[(2-methylpropanoyl)oxy]-1-benzofuran-3-carboxylate

• ChemBase编号: 187245
• 分子式: C15H16O5
• 平均质量: 276.28454
• 单一同位素质量: 276.09977361
• SMILES: c1(c(oc2c1cc(OC(=O)C(C)C)cc2)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)oc2c1cc(cc2)OC(=O)C(C)C
• InChI: InChI=1S/C15H16O5/c1-8(2)14(16)20-10-5-6-12-11(7-10)13(9(3)19-12)15(17)18-4/h5-8H,1-4H3
• InChIKey: FLSFUJWMRNCXAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-methyl-5-[(2-methylpropanoyl)oxy]-1-benzofuran-3-carboxylate
• IUPAC传统名: methyl 2-methyl-5-[(2-methylpropanoyl)oxy]-1-benzofuran-3-carboxylate

登记号

• PubChem SID: 164243155
• PubChem CID: 854556

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1861906
• LogD (pH = 7.4): 3.1861906
• Log P: 3.1861906
• 摩尔折射率: 72.4079 cm^3
• 极化性: 29.016548 Å^3
• 极化表面积: 65.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds