benzyl 2-{[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate

• ChemBase编号: 200454
• 分子式: C27H24O8
• 平均质量: 476.47466
• 单一同位素质量: 476.14711773
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)OCc1ccccc1)cc2
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OCC(=O)OCc2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C27H24O8/c1-30-23-12-18(13-24(31-2)27(23)32-3)11-22-26(29)20-10-9-19(14-21(20)35-22)33-16-25(28)34-15-17-7-5-4-6-8-17/h4-14H,15-16H2,1-3H3/b22-11-
• InChIKey: BRIZIPHETJTQAW-JJFYIABZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256364
• PubChem CID: 1757913

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.9199398
• LogD (pH = 7.4): 3.9199398
• Log P: 3.9199398
• 摩尔折射率: 128.3654 cm^3
• 极化性: 49.404922 Å^3
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 10
• 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