2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]acetic acid

• ChemBase编号: 201216
• 分子式: C16H17NO6
• 平均质量: 319.30928
• 单一同位素质量: 319.10558727
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)NCC(=O)O
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)NCC(=O)O
• InChI: InChI=1S/C16H17NO6/c1-8-10-4-5-12(22-3)9(2)15(10)23-16(21)11(8)6-13(18)17-7-14(19)20/h4-5H,6-7H2,1-3H3,(H,17,18)(H,19,20)
• InChIKey: ZFQDXWCJWKOMDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]acetic acid
• IUPAC传统名: [2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]acetic acid

登记号

• PubChem SID: 164257126
• PubChem CID: 908780

理论计算性质

• Acid pKa: 3.2683947
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3597075
• LogD (pH = 7.4): -2.5795066
• Log P: 0.8530985
• 摩尔折射率: 80.762 cm^3
• 极化性: 31.010418 Å^3
• 极化表面积: 101.93 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