2-[2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]acetic acid

• ChemBase编号: 206675
• 分子式: C14H13NO7
• 平均质量: 307.25552
• 单一同位素质量: 307.06920176
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NCC(=O)O)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)O)NCC(=O)O
• InChI: InChI=1S/C14H13NO7/c1-6-8(4-11(18)15-5-12(19)20)14(21)22-10-3-7(16)2-9(17)13(6)10/h2-3,16-17H,4-5H2,1H3,(H,15,18)(H,19,20)
• InChIKey: DFOXPFQTVADXSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]acetic acid
• IUPAC传统名: [2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamido]acetic acid

登记号

• PubChem SID: 164262585
• PubChem CID: 5902842

理论计算性质

• Acid pKa: 2.9998896
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.5778604
• LogD (pH = 7.4): -3.8925273
• Log P: -0.10978227
• 摩尔折射率: 73.2194 cm^3
• 极化性: 28.038855 Å^3
• 极化表面积: 133.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds