(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl furan-2-carboxylate

• ChemBase编号: 201510
• 分子式: C21H14O6
• 平均质量: 362.33226
• 单一同位素质量: 362.07903817
• SMILES: C\1(=C\c2c(OC)cccc2)/C(=O)c2c(O1)cc(OC(=O)c1occc1)cc2
• Canonical SMILES: COc1ccccc1/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccco1
• InChI: InChI=1S/C21H14O6/c1-24-16-6-3-2-5-13(16)11-19-20(22)15-9-8-14(12-18(15)27-19)26-21(23)17-7-4-10-25-17/h2-12H,1H3/b19-11-
• InChIKey: OAQPAOLGPSYGBM-ODLFYWEKSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl furan-2-carboxylate
• IUPAC传统名: (2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl furan-2-carboxylate

登记号

• PubChem SID: 164257420
• PubChem CID: 1760191

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7662852
• LogD (pH = 7.4): 3.7662852
• Log P: 3.7662852
• 摩尔折射率: 97.7033 cm^3
• 极化性: 36.83696 Å^3
• 极化表面积: 74.97 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