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

• ChemBase编号: 196117
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c12c(CN3CCN(CC3)C)c(ccc1c(cc(=O)o2)CC)O
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2CN1CCN(CC1)C)O
• InChI: InChI=1S/C17H22N2O3/c1-3-12-10-16(21)22-17-13(12)4-5-15(20)14(17)11-19-8-6-18(2)7-9-19/h4-5,10,20H,3,6-9,11H2,1-2H3
• InChIKey: MORAZUGDTJBJOE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252027
• PubChem CID: 5417099

理论计算性质

• Acid pKa: 6.7445807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33528435
• LogD (pH = 7.4): 0.7883475
• Log P: 0.7606226
• 摩尔折射率: 87.0053 cm^3
• 极化性: 33.35232 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