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

• ChemBase编号: 221084
• 分子式: C19H15NO7
• 平均质量: 369.3249
• 单一同位素质量: 369.08485183
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)NCC(=O)O)c1ccccc1
• Canonical SMILES: O=C(COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)NCC(=O)O
• InChI: InChI=1S/C19H15NO7/c21-13-6-12(26-10-17(23)20-9-18(24)25)7-16-19(13)14(22)8-15(27-16)11-4-2-1-3-5-11/h1-8,21H,9-10H2,(H,20,23)(H,24,25)
• InChIKey: RFPPWHVPXKBXNJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276994
• PubChem CID: 42507207

理论计算性质

• Acid pKa: 2.673856
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.2198687
• LogD (pH = 7.4): -2.0033998
• Log P: 1.5288485
• 摩尔折射率: 94.3034 cm^3
• 极化性: 35.735195 Å^3
• 极化表面积: 122.16 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