(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-ethoxy-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 201960
• 分子式: C19H18O5
• 平均质量: 326.34322
• 单一同位素质量: 326.11542368
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(cc2)OCC
• Canonical SMILES: CCOc1ccc2c(c1)O/C(=C\c1ccc(c(c1)OC)OC)/C2=O
• InChI: InChI=1S/C19H18O5/c1-4-23-13-6-7-14-16(11-13)24-18(19(14)20)10-12-5-8-15(21-2)17(9-12)22-3/h5-11H,4H2,1-3H3/b18-10-
• InChIKey: QVWLYNGJKYRZPR-ZDLGFXPLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257870
• PubChem CID: 1762645

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0860684
• LogD (pH = 7.4): 3.0860684
• Log P: 3.0860684
• 摩尔折射率: 91.1845 cm^3
• 极化性: 34.668053 Å^3
• 极化表面积: 53.99 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