(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 2-methylpropanoate

• ChemBase编号: 200034
• 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(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)C(C)C)cc2
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OC(=O)C(C)C)cc(c1OC)OC
• InChI: InChI=1S/C22H22O7/c1-12(2)22(24)28-14-6-7-15-16(11-14)29-17(20(15)23)8-13-9-18(25-3)21(27-5)19(10-13)26-4/h6-12H,1-5H3/b17-8-
• InChIKey: OFBJXDSKTCUORF-IUXPMGMMSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 2-methylpropanoate
• IUPAC传统名: (2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl 2-methylpropanoate

登记号

• PubChem SID: 164255944
• PubChem CID: 1804795

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5800436
• LogD (pH = 7.4): 3.5800436
• Log P: 3.5800436
• 摩尔折射率: 106.7697 cm^3
• 极化性: 40.967896 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