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

• ChemBase编号: 204575
• 分子式: C18H20N2O8
• 平均质量: 392.36
• 单一同位素质量: 392.12196561
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: Cc1c(CC(=O)NCC(=O)NCC(=O)O)c(=O)oc2c1ccc(c2OC)OC
• InChI: InChI=1S/C18H20N2O8/c1-9-10-4-5-12(26-2)17(27-3)16(10)28-18(25)11(9)6-13(21)19-7-14(22)20-8-15(23)24/h4-5H,6-8H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)
• InChIKey: HLTDOKQCNCFYGG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260485
• PubChem CID: 1769088

理论计算性质

• Acid pKa: 3.5949337
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.8235223
• LogD (pH = 7.4): -4.268084
• Log P: -0.9232774
• 摩尔折射率: 94.9875 cm^3
• 极化性: 36.765778 Å^3
• 极化表面积: 140.26 Å^2
• 可自由旋转的化学键: 8
• 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