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

• ChemBase编号: 211300
• 分子式: C18H18O5
• 平均质量: 314.33252
• 单一同位素质量: 314.11542368
• SMILES: c12c(c(oc1CC(CC2=O)c1c(OC)cccc1)C(=O)OC)C
• Canonical SMILES: COC(=O)c1oc2c(c1C)C(=O)CC(C2)c1ccccc1OC
• InChI: InChI=1S/C18H18O5/c1-10-16-13(19)8-11(12-6-4-5-7-14(12)21-2)9-15(16)23-17(10)18(20)22-3/h4-7,11H,8-9H2,1-3H3
• InChIKey: SGDAZRUGVPXFCB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267210
• PubChem CID: 4838055

理论计算性质

• Acid pKa: 14.809817
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8855152
• LogD (pH = 7.4): 2.8855152
• Log P: 2.8855152
• 摩尔折射率: 84.9224 cm^3
• 极化性: 32.218796 Å^3
• 极化表面积: 65.74 Å^2
• 可自由旋转的化学键: 4
• 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