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

• ChemBase编号: 199724
• 分子式: C22H20O7
• 平均质量: 396.39
• 单一同位素质量: 396.12090298
• SMILES: C\1(=C\c2c(c(c(cc2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)C1CC1)cc2
• Canonical SMILES: COc1c(ccc(c1OC)OC)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)C1CC1
• InChI: InChI=1S/C22H20O7/c1-25-16-9-6-13(20(26-2)21(16)27-3)10-18-19(23)15-8-7-14(11-17(15)29-18)28-22(24)12-4-5-12/h6-12H,4-5H2,1-3H3/b18-10-
• InChIKey: WFQGLFSTTHFNGC-ZDLGFXPLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255634
• PubChem CID: 1756010

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1163177
• LogD (pH = 7.4): 3.1163177
• Log P: 3.1163177
• 摩尔折射率: 104.9675 cm^3
• 极化性: 40.250675 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 7
• 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