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

• ChemBase编号: 188565
• 分子式: C17H20O6
• 平均质量: 320.3371
• 单一同位素质量: 320.12598836
• SMILES: c1(c(oc2c1cc(OC(=O)C(C)C)cc2)C)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)c1c(C)oc2c1cc(cc2)OC(=O)C(C)C
• InChI: InChI=1S/C17H20O6/c1-10(2)16(18)23-12-5-6-14-13(9-12)15(11(3)22-14)17(19)21-8-7-20-4/h5-6,9-10H,7-8H2,1-4H3
• InChIKey: JDGAXEAFGBICDV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244475
• PubChem CID: 1781219

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.139215
• LogD (pH = 7.4): 3.139215
• Log P: 3.139215
• 摩尔折射率: 83.4514 cm^3
• 极化性: 33.402855 Å^3
• 极化表面积: 74.97 Å^2
• 可自由旋转的化学键: 8
• 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