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

• ChemBase编号: 207280
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c12c(c(cc(=O)o1)CN1CCN(CC1)c1ccccc1)ccc(c2C)O
• Canonical SMILES: O=c1cc(CN2CCN(CC2)c2ccccc2)c2c(o1)c(C)c(cc2)O
• InChI: InChI=1S/C21H22N2O3/c1-15-19(24)8-7-18-16(13-20(25)26-21(15)18)14-22-9-11-23(12-10-22)17-5-3-2-4-6-17/h2-8,13,24H,9-12,14H2,1H3
• InChIKey: FEVRQHLCYZNKSS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263190
• PubChem CID: 5576983

理论计算性质

• Acid pKa: 8.230866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8985124
• LogD (pH = 7.4): 3.2278144
• Log P: 3.193463
• 摩尔折射率: 102.9028 cm^3
• 极化性: 38.807266 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