2-hydroxy-5-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}benzoic acid

• ChemBase编号: 192236
• 分子式: C19H15NO7
• 平均质量: 369.3249
• 单一同位素质量: 369.08485183
• SMILES: c1(C(=O)O)c(ccc(c1)NC(=O)COc1cc2oc(=O)cc(c2cc1)C)O
• Canonical SMILES: O=C(Nc1ccc(c(c1)C(=O)O)O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H15NO7/c1-10-6-18(23)27-16-8-12(3-4-13(10)16)26-9-17(22)20-11-2-5-15(21)14(7-11)19(24)25/h2-8,21H,9H2,1H3,(H,20,22)(H,24,25)
• InChIKey: OAEIFWRUWWMEQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}benzoic acid
• IUPAC传统名: 2-hydroxy-5-{2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamido}benzoic acid

登记号

• PubChem SID: 164248146
• PubChem CID: 1319780

理论计算性质

• Acid pKa: 2.6146739
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.044308163
• LogD (pH = 7.4): -0.66464055
• Log P: 2.8413858
• 摩尔折射率: 95.8928 cm^3
• 极化性: 35.719124 Å^3
• 极化表面积: 122.16 Å^2
• 可自由旋转的化学键: 5
• 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