(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 208134
• 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(OC)ccc3)OC)/C(=O)c2ccc(c1CN1CCN(CC1)CCO)O
• Canonical SMILES: OCCN1CCN(CC1)Cc1c(O)ccc2c1O/C(=C\c1cccc(c1OC)OC)/C2=O
• InChI: InChI=1S/C24H28N2O6/c1-30-20-5-3-4-16(23(20)31-2)14-21-22(29)17-6-7-19(28)18(24(17)32-21)15-26-10-8-25(9-11-26)12-13-27/h3-7,14,27-28H,8-13,15H2,1-2H3/b21-14-
• InChIKey: DOUFKOMYJLCHRN-STZFKDTASA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-1-benzofuran-3-one

登记号

• PubChem SID: 164264044
• PubChem CID: 1782793

理论计算性质

• Acid pKa: 7.461408
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.06307272
• LogD (pH = 7.4): 0.8494723
• Log P: 0.91671574
• 摩尔折射率: 122.8387 cm^3
• 极化性: 46.7559 Å^3
• 极化表面积: 91.7 Å^2
• 可自由旋转的化学键: 7
• 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