5-hydroxy-4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-7-methyl-2H-chromen-2-one

• ChemBase编号: 211301
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: c1(c2c(oc(=O)c1)cc(cc2O)C)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1cc(=O)oc2c1c(O)cc(c2)C
• InChI: InChI=1S/C17H22N2O4/c1-12-8-14(21)17-13(10-16(22)23-15(17)9-12)11-19-4-2-18(3-5-19)6-7-20/h8-10,20-21H,2-7,11H2,1H3
• InChIKey: CTELUQSZGKSJIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-7-methyl-2H-chromen-2-one
• IUPAC传统名: 5-hydroxy-4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-7-methylchromen-2-one

登记号

• PubChem SID: 164267211
• PubChem CID: 6217122

理论计算性质

• Acid pKa: 7.446489
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4880501
• LogD (pH = 7.4): 0.069448166
• Log P: 0.12375413
• 摩尔折射率: 88.6966 cm^3
• 极化性: 33.911285 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 4
• 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