(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 219072
• 分子式: C23H25NO5
• 平均质量: 395.4483
• 单一同位素质量: 395.17327291
• SMILES: c12O/C(=C\c3cc(c(cc3)OC)OC)/C(=O)c2ccc(c1CN1CCCCC1)O
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2CN1CCCCC1)O
• InChI: InChI=1S/C23H25NO5/c1-27-19-9-6-15(12-20(19)28-2)13-21-22(26)16-7-8-18(25)17(23(16)29-21)14-24-10-4-3-5-11-24/h6-9,12-13,25H,3-5,10-11,14H2,1-2H3/b21-13-
• InChIKey: XOSALYYWAMYXNF-BKUYFWCQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274982
• PubChem CID: 7197804

理论计算性质

• Acid pKa: 6.469296
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3417741
• LogD (pH = 7.4): 2.2399063
• Log P: 2.2109532
• 摩尔折射率: 112.6383 cm^3
• 极化性: 42.754044 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