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

• ChemBase编号: 209866
• 分子式: C21H23NO6
• 平均质量: 385.41042
• 单一同位素质量: 385.15253746
• SMILES: c12O/C(=C\c3c(cc(c(c3)OC)OC)OC)/C(=O)c2ccc(c1CN(C)C)O
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2CN(C)C)O)OC
• InChI: InChI=1S/C21H23NO6/c1-22(2)11-14-15(23)7-6-13-20(24)19(28-21(13)14)9-12-8-17(26-4)18(27-5)10-16(12)25-3/h6-10,23H,11H2,1-5H3/b19-9-
• InChIKey: BJMPAFPOMORMFH-OCKHKDLRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265776
• PubChem CID: 1788519

理论计算性质

• Acid pKa: 7.7484436
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.63129747
• LogD (pH = 7.4): 1.4189693
• Log P: 1.4453822
• 摩尔折射率: 106.9595 cm^3
• 极化性: 40.490993 Å^3
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 6
• 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