methyl 2-{[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}propanoate

• ChemBase编号: 210458
• 分子式: C22H22O7
• 平均质量: 398.40588
• 单一同位素质量: 398.13655304
• SMILES: c12O/C(=C\c3cc(c(cc3)OC)OC)/C(=O)c1ccc(c2C)OC(C(=O)OC)C
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1C)O/C(=C\c1ccc(c(c1)OC)OC)/C2=O)C
• InChI: InChI=1S/C22H22O7/c1-12-16(28-13(2)22(24)27-5)9-7-15-20(23)19(29-21(12)15)11-14-6-8-17(25-3)18(10-14)26-4/h6-11,13H,1-5H3/b19-11-
• InChIKey: HYMDHKMEHHDYTB-ODLFYWEKSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}propanoate
• IUPAC传统名: methyl 2-{[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy}propanoate

登记号

• PubChem SID: 164266368
• PubChem CID: 6216847

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4353235
• LogD (pH = 7.4): 3.4353235
• Log P: 3.4353235
• 摩尔折射率: 106.8247 cm^3
• 极化性: 40.913914 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