prop-2-en-1-yl 2-{[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate

• ChemBase编号: 201043
• 分子式: C23H22O8
• 平均质量: 426.41598
• 单一同位素质量: 426.13146766
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)OCC=C)cc2
• Canonical SMILES: C=CCOC(=O)COc1ccc2c(c1)O/C(=C\c1cc(OC)c(c(c1)OC)OC)/C2=O
• InChI: InChI=1S/C23H22O8/c1-5-8-29-21(24)13-30-15-6-7-16-17(12-15)31-18(22(16)25)9-14-10-19(26-2)23(28-4)20(11-14)27-3/h5-7,9-12H,1,8,13H2,2-4H3/b18-9-
• InChIKey: JHMLDJBQZDQSIH-NVMNQCDNSA-N

名称和登记号

名称

• IUPAC标准名: prop-2-en-1-yl 2-{[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate
• IUPAC传统名: prop-2-en-1-yl 2-{[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy}acetate

登记号

• PubChem SID: 164256953
• PubChem CID: 1758878

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.9267163
• LogD (pH = 7.4): 2.9267163
• Log P: 2.9267163
• 摩尔折射率: 112.9155 cm^3
• 极化性: 43.28157 Å^3
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 10
• 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