(2E)-6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-2-(phenylmethylidene)-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 223988
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c12O/C(=C/c3ccccc3)/C(=O)c2ccc(c1CN1CCN(CC1)C)O
• Canonical SMILES: CN1CCN(CC1)Cc1c(O)ccc2c1O/C(=C/c1ccccc1)/C2=O
• InChI: InChI=1S/C21H22N2O3/c1-22-9-11-23(12-10-22)14-17-18(24)8-7-16-20(25)19(26-21(16)17)13-15-5-3-2-4-6-15/h2-8,13,24H,9-12,14H2,1H3/b19-13+
• InChIKey: QYXNSUPMGWMJJW-CPNJWEJPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279898
• PubChem CID: 49652646

理论计算性质

• Acid pKa: 7.5448174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9559761
• LogD (pH = 7.4): 1.8163257
• Log P: 1.8581834
• 摩尔折射率: 103.62 cm^3
• 极化性: 39.24678 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3
• 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