2-methoxyethyl 5-[(1-methoxy-1-oxopropan-2-yl)oxy]-2-methyl-1-benzofuran-3-carboxylate

• ChemBase编号: 185613
• 分子式: C17H20O7
• 平均质量: 336.3365
• 单一同位素质量: 336.12090298
• SMILES: c1(c(oc2c1cc(OC(C(=O)OC)C)cc2)C)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)c1c(C)oc2c1cc(cc2)OC(C(=O)OC)C
• InChI: InChI=1S/C17H20O7/c1-10-15(17(19)22-8-7-20-3)13-9-12(5-6-14(13)24-10)23-11(2)16(18)21-4/h5-6,9,11H,7-8H2,1-4H3
• InChIKey: DOGAOKIXIJDRBC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241523
• PubChem CID: 3141281

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3234024
• LogD (pH = 7.4): 2.3234024
• Log P: 2.3234024
• 摩尔折射率: 84.9284 cm^3
• 极化性: 34.127357 Å^3
• 极化表面积: 84.2 Å^2
• 可自由旋转的化学键: 9
• 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