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

• ChemBase编号: 209899
• 分子式: C25H29NO6
• 平均质量: 439.50086
• 单一同位素质量: 439.19948765
• SMILES: c12O/C(=C\c3c(c(c(cc3)OC)OC)OC)/C(=O)c2ccc(c1CN1CC(CCC1)C)O
• Canonical SMILES: COc1c(ccc(c1OC)OC)/C=C/1\Oc2c(C1=O)ccc(c2CN1CCCC(C1)C)O
• InChI: InChI=1S/C25H29NO6/c1-15-6-5-11-26(13-15)14-18-19(27)9-8-17-22(28)21(32-24(17)18)12-16-7-10-20(29-2)25(31-4)23(16)30-3/h7-10,12,15,27H,5-6,11,13-14H2,1-4H3/b21-12-
• InChIKey: FOGOXDHCPJCCCE-MTJSOVHGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265809
• PubChem CID: 6216782

理论计算性质

• Acid pKa: 6.135613
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6226802
• LogD (pH = 7.4): 2.3027124
• Log P: 2.2784054
• 摩尔折射率: 123.5731 cm^3
• 极化性: 47.122616 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