7-hydroxy-3,4-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-2H-chromen-2-one

• ChemBase编号: 198385
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c12oc(=O)c(c(c2ccc(c1CN1CCN(CC1)C)O)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1c(O)ccc2c1oc(=O)c(c2C)C
• InChI: InChI=1S/C17H22N2O3/c1-11-12(2)17(21)22-16-13(11)4-5-15(20)14(16)10-19-8-6-18(3)7-9-19/h4-5,20H,6-10H2,1-3H3
• InChIKey: TXUYOJWVBZUXFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-3,4-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-2H-chromen-2-one
• IUPAC传统名: 7-hydroxy-3,4-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one

登记号

• PubChem SID: 164254295
• PubChem CID: 5417114

理论计算性质

• Acid pKa: 6.7345314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37896183
• LogD (pH = 7.4): 0.7371743
• Log P: 0.70798534
• 摩尔折射率: 86.7614 cm^3
• 极化性: 33.352203 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2
• 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