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

• ChemBase编号: 199400
• 分子式: C22H22O7
• 平均质量: 398.40588
• 单一同位素质量: 398.13655304
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OC(C(=O)OCC)C)cc2
• Canonical SMILES: CCOC(=O)C(Oc1ccc2c(c1)O/C(=C\c1ccc(c(c1)OC)OC)/C2=O)C
• InChI: InChI=1S/C22H22O7/c1-5-27-22(24)13(2)28-15-7-8-16-18(12-15)29-20(21(16)23)11-14-6-9-17(25-3)19(10-14)26-4/h6-13H,5H2,1-4H3/b20-11-
• InChIKey: JJVAZKZNAKOPNC-JAIQZWGSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255310
• PubChem CID: 5785537

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2787101
• LogD (pH = 7.4): 3.2787101
• Log P: 3.2787101
• 摩尔折射率: 106.5321 cm^3
• 极化性: 40.986786 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 8
• 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