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

• ChemBase编号: 199818
• 分子式: C17H18N2O7
• 平均质量: 362.33402
• 单一同位素质量: 362.11140093
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C17H18N2O7/c1-8-10-3-4-12(20)9(2)16(10)26-17(25)11(8)5-13(21)18-6-14(22)19-7-15(23)24/h3-4,20H,5-7H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)
• InChIKey: IFBONYATQXNVOB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255728
• PubChem CID: 6051318

理论计算性质

• Acid pKa: 3.5949233
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.2991593
• LogD (pH = 7.4): -3.8046548
• Log P: -0.3980788
• 摩尔折射率: 89.0832 cm^3
• 极化性: 34.06888 Å^3
• 极化表面积: 142.03 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