(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl cyclopropanecarboxylate

• ChemBase编号: 200161
• 分子式: C22H20O7
• 平均质量: 396.39
• 单一同位素质量: 396.12090298
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)C1CC1)cc2
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OC(=O)C2CC2)cc(c1OC)OC
• InChI: InChI=1S/C22H20O7/c1-25-18-9-12(10-19(26-2)21(18)27-3)8-17-20(23)15-7-6-14(11-16(15)29-17)28-22(24)13-4-5-13/h6-11,13H,4-5H2,1-3H3/b17-8-
• InChIKey: FESZDLDGLBQFNO-IUXPMGMMSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl cyclopropanecarboxylate
• IUPAC传统名: (2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl cyclopropanecarboxylate

登记号

• PubChem SID: 164256071
• PubChem CID: 1805262

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: 40.249218 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