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

• ChemBase编号: 189600
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c12c(CN3CCN(CC3)CC)c(ccc1c(cc(=O)o2)C)O
• Canonical SMILES: CCN1CCN(CC1)Cc1c(O)ccc2c1oc(=O)cc2C
• InChI: InChI=1S/C17H22N2O3/c1-3-18-6-8-19(9-7-18)11-14-15(20)5-4-13-12(2)10-16(21)22-17(13)14/h4-5,10,20H,3,6-9,11H2,1-2H3
• InChIKey: YGWOCONBCWJGKZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245510
• PubChem CID: 5350076

理论计算性质

• Acid pKa: 6.8005886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52306247
• LogD (pH = 7.4): 0.64355695
• Log P: 0.6451671
• 摩尔折射率: 87.1529 cm^3
• 极化性: 33.352474 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: Rare Derivatives of Natural Compounds