7-hydroxy-3-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-4-methyl-2H-chromen-2-one

• ChemBase编号: 217582
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C18H22N2O5/c1-12-14-3-2-13(22)10-16(14)25-18(24)15(12)11-17(23)20-6-4-19(5-7-20)8-9-21/h2-3,10,21-22H,4-9,11H2,1H3
• InChIKey: SAQULCARAQHNOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-3-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-4-methyl-2H-chromen-2-one
• IUPAC传统名: 7-hydroxy-3-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-4-methylchromen-2-one

登记号

• PubChem SID: 164273492
• PubChem CID: 16407581

理论计算性质

• Acid pKa: 7.824029
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3318267
• LogD (pH = 7.4): -0.17824657
• Log P: -0.22995712
• 摩尔折射率: 92.393 cm^3
• 极化性: 35.541607 Å^3
• 极化表面积: 90.31 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