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

• ChemBase编号: 188005
• 分子式: C17H20O4
• 平均质量: 288.3383
• 单一同位素质量: 288.13615912
• SMILES: c1(c(oc2c1cc(OCC(=C)C)cc2)C)C(=O)OC(C)C
• Canonical SMILES: CC(=C)COc1ccc2c(c1)c(C(=O)OC(C)C)c(o2)C
• InChI: InChI=1S/C17H20O4/c1-10(2)9-19-13-6-7-15-14(8-13)16(12(5)21-15)17(18)20-11(3)4/h6-8,11H,1,9H2,2-5H3
• InChIKey: MAHXUNQQSLZXLY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243915
• PubChem CID: 933661

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9257302
• LogD (pH = 7.4): 3.9257302
• Log P: 3.9257302
• 摩尔折射率: 81.1494 cm^3
• 极化性: 32.381123 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