(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl cyclopropanecarboxylate

• ChemBase编号: 202182
• 分子式: C21H18O6
• 平均质量: 366.36402
• 单一同位素质量: 366.1103383
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OC(=O)C1CC1)cc2
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)C1CC1
• InChI: InChI=1S/C21H18O6/c1-24-16-8-3-12(9-18(16)25-2)10-19-20(22)15-7-6-14(11-17(15)27-19)26-21(23)13-4-5-13/h3,6-11,13H,4-5H2,1-2H3/b19-10-
• InChIKey: VSIDDMBUUJYJEQ-GRSHGNNSSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl cyclopropanecarboxylate
• IUPAC传统名: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl cyclopropanecarboxylate

登记号

• PubChem SID: 164258092
• PubChem CID: 1763423

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.273989
• LogD (pH = 7.4): 3.273989
• Log P: 3.273989
• 摩尔折射率: 98.5043 cm^3
• 极化性: 37.70949 Å^3
• 极化表面积: 71.06 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