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

• ChemBase编号: 187926
• 分子式: C17H20O5
• 平均质量: 304.3377
• 单一同位素质量: 304.13107374
• SMILES: c1(c(oc2c1cc(OCC(=C)C)cc2)C)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)c1c(C)oc2c1cc(OCC(=C)C)cc2
• InChI: InChI=1S/C17H20O5/c1-11(2)10-21-13-5-6-15-14(9-13)16(12(3)22-15)17(18)20-8-7-19-4/h5-6,9H,1,7-8,10H2,2-4H3
• InChIKey: KJQZSKKHQUTQOK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243836
• PubChem CID: 1583840

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1053717
• LogD (pH = 7.4): 3.1053717
• Log P: 3.1053717
• 摩尔折射率: 83.0255 cm^3
• 极化性: 33.072414 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