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

• ChemBase编号: 184883
• 分子式: C20H17NO6
• 平均质量: 367.35208
• 单一同位素质量: 367.10558727
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NC(C(=O)O)c1ccccc1)C
• Canonical SMILES: O=C(NC(c1ccccc1)C(=O)O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C20H17NO6/c1-12-9-18(23)27-16-10-14(7-8-15(12)16)26-11-17(22)21-19(20(24)25)13-5-3-2-4-6-13/h2-10,19H,11H2,1H3,(H,21,22)(H,24,25)
• InChIKey: FLFMAUXSEZIPNJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240793
• PubChem CID: 3782124

理论计算性质

• Acid pKa: 3.2347445
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.010379399
• LogD (pH = 7.4): -1.2049214
• Log P: 2.2342124
• 摩尔折射率: 95.5398 cm^3
• 极化性: 36.936996 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