2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamide

• ChemBase编号: 219750
• 分子式: C12H11NO4
• 平均质量: 233.22004
• 单一同位素质量: 233.06880784
• SMILES: c12c(c(cc(=O)o1)CC(=O)N)ccc(c2C)O
• Canonical SMILES: NC(=O)Cc1cc(=O)oc2c1ccc(c2C)O
• InChI: InChI=1S/C12H11NO4/c1-6-9(14)3-2-8-7(4-10(13)15)5-11(16)17-12(6)8/h2-3,5,14H,4H2,1H3,(H2,13,15)
• InChIKey: WJSDERGBGZQYPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamide
• IUPAC传统名: 2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetamide

登记号

• PubChem SID: 164275660
• PubChem CID: 5395607

理论计算性质

• Acid pKa: 8.207352
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.60914844
• LogD (pH = 7.4): 0.5474993
• Log P: 0.6099946
• 摩尔折射率: 60.9413 cm^3
• 极化性: 23.00661 Å^3
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 2
• 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