(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-methylpropanoate

• ChemBase编号: 216459
• 分子式: C22H22O6
• 平均质量: 382.40648
• 单一同位素质量: 382.14163842
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OC(=O)C(C)C)cc2C
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)c(C)cc(c2)OC(=O)C(C)C
• InChI: InChI=1S/C22H22O6/c1-12(2)22(24)27-15-8-13(3)20-18(11-15)28-19(21(20)23)10-14-6-7-16(25-4)17(9-14)26-5/h6-12H,1-5H3/b19-10-
• InChIKey: SMLLKJADRVKYME-GRSHGNNSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272369
• PubChem CID: 8016120

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2511363
• LogD (pH = 7.4): 4.2511363
• Log P: 4.2511363
• 摩尔折射率: 105.3477 cm^3
• 极化性: 40.19357 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 6
• 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