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

• ChemBase编号: 191024
• 分子式: C16H18O4
• 平均质量: 274.31172
• 单一同位素质量: 274.12050906
• SMILES: c1(c(oc2c1cc(cc2)OCC=C(C)C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)oc2c1cc(OCC=C(C)C)cc2
• InChI: InChI=1S/C16H18O4/c1-10(2)7-8-19-12-5-6-14-13(9-12)15(11(3)20-14)16(17)18-4/h5-7,9H,8H2,1-4H3
• InChIKey: RXARWFPBOSBXMO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246934
• PubChem CID: 800964

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5389824
• LogD (pH = 7.4): 3.5389824
• Log P: 3.5389824
• 摩尔折射率: 77.6555 cm^3
• 极化性: 30.538187 Å^3
• 极化表面积: 48.67 Å^2
• 可自由旋转的化学键: 5
• 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