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

• ChemBase编号: 204421
• 分子式: C16H17NO7
• 平均质量: 335.30868
• 单一同位素质量: 335.10050189
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCC(=O)O
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NCC(=O)O
• InChI: InChI=1S/C16H17NO7/c1-8-9-4-5-11(22-2)15(23-3)14(9)24-16(21)10(8)6-12(18)17-7-13(19)20/h4-5H,6-7H2,1-3H3,(H,17,18)(H,19,20)
• InChIKey: QPSBHTGINUGJSK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260331
• PubChem CID: 1768705

理论计算性质

• Acid pKa: 3.145465
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.146345
• LogD (pH = 7.4): -3.2725468
• Log P: 0.18200584
• 摩尔折射率: 82.184 cm^3
• 极化性: 31.813206 Å^3
• 极化表面积: 111.16 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