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

• ChemBase编号: 198811
• 分子式: C26H22O7
• 平均质量: 446.44868
• 单一同位素质量: 446.13655304
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)c1ccccc1)cc2
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OCC(=O)c2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C26H22O7/c1-29-23-12-16(13-24(30-2)26(23)31-3)11-22-25(28)19-10-9-18(14-21(19)33-22)32-15-20(27)17-7-5-4-6-8-17/h4-14H,15H2,1-3H3/b22-11-
• InChIKey: NULAYLJSIBHCGF-JJFYIABZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254721
• PubChem CID: 1802805

理论计算性质

• Acid pKa: 16.67123
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.8038116
• LogD (pH = 7.4): 3.8038116
• Log P: 3.8038116
• 摩尔折射率: 122.8008 cm^3
• 极化性: 46.840103 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