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

• ChemBase编号: 200201
• 分子式: C15H15NO6
• 平均质量: 305.2827
• 单一同位素质量: 305.08993721
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)O)NCC(=O)O
• InChI: InChI=1S/C15H15NO6/c1-7-9-3-4-11(17)8(2)14(9)22-15(21)10(7)5-12(18)16-6-13(19)20/h3-4,17H,5-6H2,1-2H3,(H,16,18)(H,19,20)
• InChIKey: RDUDGDSHBWLLTB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256111
• PubChem CID: 5417175

理论计算性质

• Acid pKa: 3.274291
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5008518
• LogD (pH = 7.4): -2.7859867
• Log P: 0.70720446
• 摩尔折射率: 76.2797 cm^3
• 极化性: 29.117579 Å^3
• 极化表面积: 112.93 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: Derivatives & analogs of Natural Compounds