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

• ChemBase编号: 190991
• 分子式: C18H22O5
• 平均质量: 318.36428
• 单一同位素质量: 318.1467238
• SMILES: c1(c(oc2c1cc(cc2)OCC=C(C)C)C)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)c1c(C)oc2c1cc(OCC=C(C)C)cc2
• InChI: InChI=1S/C18H22O5/c1-12(2)7-8-21-14-5-6-16-15(11-14)17(13(3)23-16)18(19)22-10-9-20-4/h5-7,11H,8-10H2,1-4H3
• InChIKey: WHKZZGXHFMWEMQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246901
• PubChem CID: 1761867

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4920068
• LogD (pH = 7.4): 3.4920068
• Log P: 3.4920068
• 摩尔折射率: 88.699 cm^3
• 极化性: 34.9132 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