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

• ChemBase编号: 206984
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: c12c(c(cc(=O)o2)CN2CCN(CC2)c2ccccc2)ccc(c1O)O
• Canonical SMILES: O=c1cc(CN2CCN(CC2)c2ccccc2)c2c(o1)c(O)c(cc2)O
• InChI: InChI=1S/C20H20N2O4/c23-17-7-6-16-14(12-18(24)26-20(16)19(17)25)13-21-8-10-22(11-9-21)15-4-2-1-3-5-15/h1-7,12,23,25H,8-11,13H2
• InChIKey: CELBURDFNXLJDX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262894
• PubChem CID: 5576756

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9736215
• LogD (pH = 7.4): 3.0841722
• Log P: 3.0305345
• 摩尔折射率: 99.8425 cm^3
• 极化性: 37.651722 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 7.9933195

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds