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

• ChemBase编号: 223439
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: c12O/C(=C\c3c(OC)cccc3)/C(=O)c2ccc(c1CN1CCN(CC1)C)O
• Canonical SMILES: COc1ccccc1/C=C/1\Oc2c(C1=O)ccc(c2CN1CCN(CC1)C)O
• InChI: InChI=1S/C22H24N2O4/c1-23-9-11-24(12-10-23)14-17-18(25)8-7-16-21(26)20(28-22(16)17)13-15-5-3-4-6-19(15)27-2/h3-8,13,25H,9-12,14H2,1-2H3/b20-13-
• InChIKey: OPFCSEVCGOLGMO-MOSHPQCFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279349
• PubChem CID: 7243293

理论计算性质

• Acid pKa: 7.5446854
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7983803
• LogD (pH = 7.4): 1.6584029
• Log P: 1.7003353
• 摩尔折射率: 110.0832 cm^3
• 极化性: 41.761612 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4
• 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