methyl 4-{[(2Z)-6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}benzoate

• ChemBase编号: 223413
• 分子式: C23H24N2O5
• 平均质量: 408.44706
• 单一同位素质量: 408.16852188
• SMILES: c12O/C(=C\c3ccc(C(=O)OC)cc3)/C(=O)c2ccc(c1CN1CCN(CC1)C)O
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2CN1CCN(CC1)C)O
• InChI: InChI=1S/C23H24N2O5/c1-24-9-11-25(12-10-24)14-18-19(26)8-7-17-21(27)20(30-22(17)18)13-15-3-5-16(6-4-15)23(28)29-2/h3-8,13,26H,9-12,14H2,1-2H3/b20-13-
• InChIKey: ATNYQCODRPNWGI-MOSHPQCFSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2Z)-6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}benzoate
• IUPAC传统名: methyl 4-{[(2Z)-6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-3-oxo-1-benzofuran-2-ylidene]methyl}benzoate

登记号

• PubChem SID: 164279323
• PubChem CID: 7243301

理论计算性质

• Acid pKa: 7.544816
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.95945406
• LogD (pH = 7.4): 1.8197993
• Log P: 1.861658
• 摩尔折射率: 115.6453 cm^3
• 极化性: 43.66673 Å^3
• 极化表面积: 79.31 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