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

• ChemBase编号: 202204
• 分子式: C25H22O6
• 平均质量: 418.43858
• 单一同位素质量: 418.14163842
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCc1ccccc1)cc2
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OCc2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C25H22O6/c1-27-22-12-17(13-23(28-2)25(22)29-3)11-21-24(26)19-10-9-18(14-20(19)31-21)30-15-16-7-5-4-6-8-16/h4-14H,15H2,1-3H3/b21-11-
• InChIKey: JTRIWTAMUBNYNR-NHDPSOOVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258114
• PubChem CID: 1763476

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.2960625
• LogD (pH = 7.4): 4.2960625
• Log P: 4.2960625
• 摩尔折射率: 117.5117 cm^3
• 极化性: 44.932762 Å^3
• 极化表面积: 63.22 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