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

• ChemBase编号: 199067
• 分子式: C19H18O6
• 平均质量: 342.34262
• 单一同位素质量: 342.1103383
• SMILES: C\1(=C\c2c(cc(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)O/C(=C\c1cc(OC)c(cc1OC)OC)/C2=O
• InChI: InChI=1S/C19H18O6/c1-21-12-5-6-13-15(9-12)25-18(19(13)20)8-11-7-16(23-3)17(24-4)10-14(11)22-2/h5-10H,1-4H3/b18-8-
• InChIKey: QGKRUAYYNCFEES-LSCVHKIXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254977
• PubChem CID: 1754144

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5715892
• LogD (pH = 7.4): 2.5715892
• Log P: 2.5715892
• 摩尔折射率: 92.8991 cm^3
• 极化性: 35.363197 Å^3
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 5
• 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