ethyl 2-methyl-5-[(2-methylprop-2-en-1-yl)oxy]-1-benzofuran-3-carboxylate

• ChemBase编号: 187618
• 分子式: C16H18O4
• 平均质量: 274.31172
• 单一同位素质量: 274.12050906
• SMILES: c1(c(oc2c1cc(OCC(=C)C)cc2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)oc2c1cc(OCC(=C)C)cc2
• InChI: InChI=1S/C16H18O4/c1-5-18-16(17)15-11(4)20-14-7-6-12(8-13(14)15)19-9-10(2)3/h6-8H,2,5,9H2,1,3-4H3
• InChIKey: VVPSZZRECFOKRD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243528
• PubChem CID: 702017

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5091553
• LogD (pH = 7.4): 3.5091553
• Log P: 3.5091553
• 摩尔折射率: 76.7306 cm^3
• 极化性: 30.538162 Å^3
• 极化表面积: 48.67 Å^2
• 可自由旋转的化学键: 6
• 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