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

• ChemBase编号: 189624
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: c12c(CN3CCN(CC3)C)c(ccc1c(cc(=O)o2)C)O
• Canonical SMILES: CN1CCN(CC1)Cc1c(O)ccc2c1oc(=O)cc2C
• InChI: InChI=1S/C16H20N2O3/c1-11-9-15(20)21-16-12(11)3-4-14(19)13(16)10-18-7-5-17(2)6-8-18/h3-4,9,19H,5-8,10H2,1-2H3
• InChIKey: AYKAGMRLXLGKEI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245534
• PubChem CID: 5397856

理论计算性质

• Acid pKa: 6.7532253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7846183
• LogD (pH = 7.4): 0.3454693
• Log P: 0.31913
• 摩尔折射率: 82.4043 cm^3
• 极化性: 31.511457 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