2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(2R)-2-hydroxypropyl]acetamide

• ChemBase编号: 218540
• 分子式: C15H17NO6
• 平均质量: 307.29858
• 单一同位素质量: 307.10558727
• SMILES: c12oc(=O)c(c(c1ccc(c2O)O)C)CC(=O)NC[C@H](O)C
• Canonical SMILES: C[C@H](CNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2O)O)O
• InChI: InChI=1S/C15H17NO6/c1-7(17)6-16-12(19)5-10-8(2)9-3-4-11(18)13(20)14(9)22-15(10)21/h3-4,7,17-18,20H,5-6H2,1-2H3,(H,16,19)
• InChIKey: HIRWVULQFHSGLU-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-[(2R)-2-hydroxypropyl]acetamide
• IUPAC传统名: 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(2R)-2-hydroxypropyl]acetamide

登记号

• PubChem SID: 164274450
• PubChem CID: 16408498

理论计算性质

• Acid pKa: 7.976767
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.787271
• LogD (pH = 7.4): 0.687419
• Log P: 0.78870744
• 摩尔折射率: 77.8459 cm^3
• 极化性: 29.885937 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