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

• ChemBase编号: 208142
• 分子式: C20H21NO5
• 平均质量: 355.38444
• 单一同位素质量: 355.14197278
• SMILES: c12O/C(=C\c3c(c(OC)ccc3)OC)/C(=O)c2ccc(c1CN(C)C)O
• Canonical SMILES: COc1cccc(c1OC)/C=C/1\Oc2c(C1=O)ccc(c2CN(C)C)O
• InChI: InChI=1S/C20H21NO5/c1-21(2)11-14-15(22)9-8-13-18(23)17(26-20(13)14)10-12-6-5-7-16(24-3)19(12)25-4/h5-10,22H,11H2,1-4H3/b17-10-
• InChIKey: BOMKNWDYRHQZMF-YVLHZVERSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264052
• PubChem CID: 1782815

理论计算性质

• Acid pKa: 6.429305
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7889695
• LogD (pH = 7.4): 1.5766389
• Log P: 1.6030524
• 摩尔折射率: 100.4963 cm^3
• 极化性: 37.962677 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