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

• ChemBase编号: 210268
• 分子式: C24H27NO6
• 平均质量: 425.47428
• 单一同位素质量: 425.18383759
• SMILES: c12O/C(=C\c3c(cc(c(c3)OC)OC)OC)/C(=O)c2ccc(c1CN1CCCCC1)O
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2CN1CCCCC1)O)OC
• InChI: InChI=1S/C24H27NO6/c1-28-19-13-21(30-3)20(29-2)11-15(19)12-22-23(27)16-7-8-18(26)17(24(16)31-22)14-25-9-5-4-6-10-25/h7-8,11-13,26H,4-6,9-10,14H2,1-3H3/b22-12-
• InChIKey: WWEANTNJHMLRSY-UUYOSTAYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266178
• PubChem CID: 1790882

理论计算性质

• Acid pKa: 8.184259
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.184314
• LogD (pH = 7.4): 2.0821114
• Log P: 2.053215
• 摩尔折射率: 119.1015 cm^3
• 极化性: 45.281574 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