ethyl 2-(4-methoxyphenyl)-5-[(2-methylprop-2-en-1-yl)oxy]-1-benzofuran-3-carboxylate

• ChemBase编号: 191209
• 分子式: C22H22O5
• 平均质量: 366.40708
• 单一同位素质量: 366.1467238
• SMILES: c1(c(oc2c1cc(OCC(=C)C)cc2)c1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(oc2c1cc(OCC(=C)C)cc2)c1ccc(cc1)OC
• InChI: InChI=1S/C22H22O5/c1-5-25-22(23)20-18-12-17(26-13-14(2)3)10-11-19(18)27-21(20)15-6-8-16(24-4)9-7-15/h6-12H,2,5,13H2,1,3-4H3
• InChIKey: QXPNYAUPHFIFBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-methoxyphenyl)-5-[(2-methylprop-2-en-1-yl)oxy]-1-benzofuran-3-carboxylate
• IUPAC传统名: ethyl 2-(4-methoxyphenyl)-5-[(2-methylprop-2-en-1-yl)oxy]-1-benzofuran-3-carboxylate

登记号

• PubChem SID: 164247119
• PubChem CID: 1426497

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.719149
• LogD (pH = 7.4): 4.719149
• Log P: 4.719149
• 摩尔折射率: 103.0578 cm^3
• 极化性: 42.27485 Å^3
• 极化表面积: 57.9 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