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

• ChemBase编号: 190892
• 分子式: C17H20O4
• 平均质量: 288.3383
• 单一同位素质量: 288.13615912
• SMILES: c1(c(oc2c1cc(cc2)OCC=C(C)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)oc2c1cc(OCC=C(C)C)cc2
• InChI: InChI=1S/C17H20O4/c1-5-19-17(18)16-12(4)21-15-7-6-13(10-14(15)16)20-9-8-11(2)3/h6-8,10H,5,9H2,1-4H3
• InChIKey: LWGYCRZTXDCBTE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246802
• PubChem CID: 800794

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8957903
• LogD (pH = 7.4): 3.8957903
• Log P: 3.8957903
• 摩尔折射率: 82.4041 cm^3
• 极化性: 32.381145 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