(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-5-[(dimethylamino)methyl]-6-hydroxy-7-methyl-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 223157
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: c12c(O/C(=C\c3cc(c(cc3)OC)OC)/C1=O)c(c(c(c2)CN(C)C)O)C
• Canonical SMILES: COc1ccc(cc1OC)/C=C/1\Oc2c(C1=O)cc(c(c2C)O)CN(C)C
• InChI: InChI=1S/C21H23NO5/c1-12-19(23)14(11-22(2)3)10-15-20(24)18(27-21(12)15)9-13-6-7-16(25-4)17(8-13)26-5/h6-10,23H,11H2,1-5H3/b18-9-
• InChIKey: MSVQUPFCCLDDCC-NVMNQCDNSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-5-[(dimethylamino)methyl]-6-hydroxy-7-methyl-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-5-[(dimethylamino)methyl]-6-hydroxy-7-methyl-1-benzofuran-3-one

登记号

• PubChem SID: 164279067
• PubChem CID: 24280265

理论计算性质

• Acid pKa: 6.8999314
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.744552
• LogD (pH = 7.4): 1.9851637
• Log P: 1.9702004
• 摩尔折射率: 105.5375 cm^3
• 极化性: 39.72543 Å^3
• 极化表面积: 68.23 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