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

• ChemBase编号: 210211
• 分子式: C23H26N2O5
• 平均质量: 410.46294
• 单一同位素质量: 410.18417194
• SMILES: c12O/C(=C\c3c(c(OC)ccc3)OC)/C(=O)c2ccc(c1CN1CCN(CC1)C)O
• Canonical SMILES: COc1c(cccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2CN1CCN(CC1)C)O
• InChI: InChI=1S/C23H26N2O5/c1-24-9-11-25(12-10-24)14-17-18(26)8-7-16-21(27)20(30-23(16)17)13-15-5-4-6-19(28-2)22(15)29-3/h4-8,13,26H,9-12,14H2,1-3H3/b20-13-
• InChIKey: PEQIPXHWFZSVCH-MOSHPQCFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266121
• PubChem CID: 1790443

理论计算性质

• Acid pKa: 7.5446787
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6407128
• LogD (pH = 7.4): 1.500719
• Log P: 1.542655
• 摩尔折射率: 116.5464 cm^3
• 极化性: 44.28431 Å^3
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 5
• 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