propan-2-yl 6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate

• ChemBase编号: 210977
• 分子式: C21H24O6
• 平均质量: 372.41166
• 单一同位素质量: 372.15728849
• SMILES: c12c(c(oc1CC(CC2=O)c1cc(c(cc1)OC)OC)C(=O)OC(C)C)C
• Canonical SMILES: COc1cc(ccc1OC)C1CC(=O)c2c(C1)oc(c2C)C(=O)OC(C)C
• InChI: InChI=1S/C21H24O6/c1-11(2)26-21(23)20-12(3)19-15(22)8-14(10-18(19)27-20)13-6-7-16(24-4)17(9-13)25-5/h6-7,9,11,14H,8,10H2,1-5H3
• InChIKey: XRWABBIJVLQRJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate
• IUPAC传统名: isopropyl 6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate

登记号

• PubChem SID: 164266887
• PubChem CID: 4837243

理论计算性质

• Acid pKa: 15.2376585
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.501227
• LogD (pH = 7.4): 3.501227
• Log P: 3.501227
• 摩尔折射率: 100.553 cm^3
• 极化性: 38.42736 Å^3
• 极化表面积: 74.97 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