2-{2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}acetic acid

• ChemBase编号: 205099
• 分子式: C18H20N2O7
• 平均质量: 376.3606
• 单一同位素质量: 376.12705099
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)NCC(=O)NCC(=O)O)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C18H20N2O7/c1-9-4-12(26-3)17-10(2)11(18(25)27-13(17)5-9)6-14(21)19-7-15(22)20-8-16(23)24/h4-5H,6-8H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)
• InChIKey: GQCOMDRQCRLKFY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261009
• PubChem CID: 1771903

理论计算性质

• Acid pKa: 3.5949337
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.1524296
• LogD (pH = 7.4): -3.5969882
• Log P: -0.25218475
• 摩尔折射率: 93.5655 cm^3
• 极化性: 35.958397 Å^3
• 极化表面积: 131.03 Å^2
• 可自由旋转的化学键: 7
• 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