2-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]acetic acid

• ChemBase编号: 207046
• 分子式: C16H17NO7
• 平均质量: 335.30868
• 单一同位素质量: 335.10050189
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)NCC(=O)O
• Canonical SMILES: COc1cc2c(cc1OC)oc(=O)c(c2C)CC(=O)NCC(=O)O
• InChI: InChI=1S/C16H17NO7/c1-8-9-4-12(22-2)13(23-3)6-11(9)24-16(21)10(8)5-14(18)17-7-15(19)20/h4,6H,5,7H2,1-3H3,(H,17,18)(H,19,20)
• InChIKey: PAIJTOQZZNZHOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]acetic acid
• IUPAC传统名: [2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]acetic acid

登记号

• PubChem SID: 164262956
• PubChem CID: 1777867

理论计算性质

• Acid pKa: 3.125679
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1647792
• LogD (pH = 7.4): -3.275622
• Log P: 0.18200584
• 摩尔折射率: 82.184 cm^3
• 极化性: 31.810879 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