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

• ChemBase编号: 207960
• 分子式: C24H28N2O5
• 平均质量: 424.48952
• 单一同位素质量: 424.19982201
• SMILES: c12O/C(=C\c3c(c(OC)ccc3)OC)/C(=O)c2ccc(c1CN1CCN(CC1)CC)O
• Canonical SMILES: CCN1CCN(CC1)Cc1c(O)ccc2c1O/C(=C\c1cccc(c1OC)OC)/C2=O
• InChI: InChI=1S/C24H28N2O5/c1-4-25-10-12-26(13-11-25)15-18-19(27)9-8-17-22(28)21(31-24(17)18)14-16-6-5-7-20(29-2)23(16)30-3/h5-9,14,27H,4,10-13,15H2,1-3H3/b21-14-
• InChIKey: MJRBIMVOCFFENI-STZFKDTASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263870
• PubChem CID: 1781973

理论计算性质

• Acid pKa: 6.5958724
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8373481
• LogD (pH = 7.4): 1.762377
• Log P: 1.7649078
• 摩尔折射率: 121.295 cm^3
• 极化性: 46.124504 Å^3
• 极化表面积: 71.47 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