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

• ChemBase编号: 185190
• 分子式: C19H15NO6
• 平均质量: 353.3255
• 单一同位素质量: 353.08993721
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCC(=O)O)cc2)c1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2c1ccccc1)NCC(=O)O
• InChI: InChI=1S/C19H15NO6/c21-17(20-10-18(22)23)11-25-13-6-7-14-15(12-4-2-1-3-5-12)9-19(24)26-16(14)8-13/h1-9H,10-11H2,(H,20,21)(H,22,23)
• InChIKey: GWKWCFOJMAFVIB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241100
• PubChem CID: 1194303

理论计算性质

• Acid pKa: 3.0399206
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9944722
• LogD (pH = 7.4): -2.0380707
• Log P: 1.431587
• 摩尔折射率: 100.4526 cm^3
• 极化性: 35.099945 Å^3
• 极化表面积: 101.93 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