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

• ChemBase编号: 209647
• 分子式: C24H28N2O6
• 平均质量: 440.48892
• 单一同位素质量: 440.19473663
• SMILES: c12O/C(=C\c3c(c(c(cc3)OC)OC)OC)/C(=O)c2ccc(c1CN1CCN(CC1)C)O
• Canonical SMILES: COc1c(ccc(c1OC)OC)/C=C/1\Oc2c(C1=O)ccc(c2CN1CCN(CC1)C)O
• InChI: InChI=1S/C24H28N2O6/c1-25-9-11-26(12-10-25)14-17-18(27)7-6-16-21(28)20(32-23(16)17)13-15-5-8-19(29-2)24(31-4)22(15)30-3/h5-8,13,27H,9-12,14H2,1-4H3/b20-13-
• InChIKey: KNUWKHZMKHXHJW-MOSHPQCFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265557
• PubChem CID: 1787184

理论计算性质

• Acid pKa: 1.5772914
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.4830411
• LogD (pH = 7.4): 1.3430492
• Log P: 1.3849847
• 摩尔折射率: 123.0096 cm^3
• 极化性: 46.81259 Å^3
• 极化表面积: 80.7 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