ethyl 2-{[(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate

• ChemBase编号: 198456
• 分子式: C22H22O8
• 平均质量: 414.40528
• 单一同位素质量: 414.13146766
• SMILES: C\1(=C\c2c(c(c(cc2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)OCC)cc2
• Canonical SMILES: CCOC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(c(c1OC)OC)OC)/C2=O
• InChI: InChI=1S/C22H22O8/c1-5-28-19(23)12-29-14-7-8-15-17(11-14)30-18(20(15)24)10-13-6-9-16(25-2)22(27-4)21(13)26-3/h6-11H,5,12H2,1-4H3/b18-10-
• InChIKey: OBCKJZHOVZPCIP-ZDLGFXPLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254366
• PubChem CID: 1802420

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.5522745
• LogD (pH = 7.4): 2.5522745
• Log P: 2.5522745
• 摩尔折射率: 108.5014 cm^3
• 极化性: 41.697002 Å^3
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 9
• 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