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

• ChemBase编号: 199064
• 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(OCC(=O)OC(C)C)cc2
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)OC(C)C
• InChI: InChI=1S/C22H22O7/c1-13(2)28-21(23)12-27-15-6-7-16-18(11-15)29-20(22(16)24)10-14-5-8-17(25-3)19(9-14)26-4/h5-11,13H,12H2,1-4H3/b20-10-
• InChIKey: IRIJRWQMPNOACF-JMIUGGIZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254974
• PubChem CID: 1754136

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1265209
• LogD (pH = 7.4): 3.1265209
• Log P: 3.1265209
• 摩尔折射率: 106.457 cm^3
• 极化性: 40.98694 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