2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide

• ChemBase编号: 218447
• 分子式: C16H19NO6
• 平均质量: 321.32516
• 单一同位素质量: 321.12123733
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NC(CO)(C)C)C
• Canonical SMILES: OCC(NC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)O)(C)C
• InChI: InChI=1S/C16H19NO6/c1-8-10(6-13(21)17-16(2,3)7-18)15(22)23-12-5-9(19)4-11(20)14(8)12/h4-5,18-20H,6-7H2,1-3H3,(H,17,21)
• InChIKey: VYEWLGQAUGSDSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
• IUPAC传统名: 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide

登记号

• PubChem SID: 164274357
• PubChem CID: 16408411

理论计算性质

• Acid pKa: 7.398684
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.41386867
• LogD (pH = 7.4): 0.11114147
• Log P: 0.4192841
• 摩尔折射率: 82.4841 cm^3
• 极化性: 31.711588 Å^3
• 极化表面积: 116.09 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