2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3-methoxypropyl)acetamide

• ChemBase编号: 214061
• 分子式: C16H19NO6
• 平均质量: 321.32516
• 单一同位素质量: 321.12123733
• SMILES: c12oc(=O)c(c(c1ccc(c2O)O)C)CC(=O)NCCCOC
• Canonical SMILES: Cc1c(CC(=O)NCCCOC)c(=O)oc2c1ccc(c2O)O
• InChI: InChI=1S/C16H19NO6/c1-9-10-4-5-12(18)14(20)15(10)23-16(21)11(9)8-13(19)17-6-3-7-22-2/h4-5,18,20H,3,6-8H2,1-2H3,(H,17,19)
• InChIKey: GJHITRJJKLXCDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3-methoxypropyl)acetamide
• IUPAC传统名: 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(3-methoxypropyl)acetamide

登记号

• PubChem SID: 164269971
• PubChem CID: 6221889

理论计算性质

• Acid pKa: 7.976767
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0737822
• LogD (pH = 7.4): 0.97393024
• Log P: 1.0752187
• 摩尔折射率: 83.0437 cm^3
• 极化性: 31.782303 Å^3
• 极化表面积: 105.09 Å^2
• 可自由旋转的化学键: 6
• 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