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

• ChemBase编号: 207252
• 分子式: C16H16N2O8
• 平均质量: 364.30684
• 单一同位素质量: 364.09066548
• SMILES: c12oc(=O)c(c(c1ccc(c2O)O)C)CC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2O)O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C16H16N2O8/c1-7-8-2-3-10(19)14(24)15(8)26-16(25)9(7)4-11(20)17-5-12(21)18-6-13(22)23/h2-3,19,24H,4-6H2,1H3,(H,17,20)(H,18,21)(H,22,23)
• InChIKey: GBPNTXPDSKVLTF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263162
• PubChem CID: 5807796

理论计算性质

• Acid pKa: 3.5949156
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -2.4667468
• LogD (pH = 7.4): -4.0111604
• Log P: -0.5650655
• 摩尔折射率: 86.0229 cm^3
• 极化性: 32.998093 Å^3
• 极化表面积: 162.26 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