4-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoyl]piperazin-2-one

• ChemBase编号: 219933
• 分子式: C17H18N2O5
• 平均质量: 330.33522
• 单一同位素质量: 330.12157169
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C17H18N2O5/c1-10-12-3-2-11(20)8-14(12)24-17(23)13(10)4-5-16(22)19-7-6-18-15(21)9-19/h2-3,8,20H,4-7,9H2,1H3,(H,18,21)
• InChIKey: VGVQWQLBMDSPBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 4-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperazin-2-one

登记号

• PubChem SID: 164275843
• PubChem CID: 17571801

理论计算性质

• Acid pKa: 7.7759666
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.10495618
• LogD (pH = 7.4): -0.044132296
• Log P: 0.10723629
• 摩尔折射率: 85.4861 cm^3
• 极化性: 32.793255 Å^3
• 极化表面积: 95.94 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