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

• ChemBase编号: 199345
• 分子式: C17H18N2O7
• 平均质量: 362.33402
• 单一同位素质量: 362.11140093
• SMILES: c12c(c(cc(=O)o1)CC(=O)NCC(=O)NCC(=O)O)ccc(c2C)OC
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)cc2CC(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C17H18N2O7/c1-9-12(25-2)4-3-11-10(6-16(24)26-17(9)11)5-13(20)18-7-14(21)19-8-15(22)23/h3-4,6H,5,7-8H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)
• InChIKey: QURALKACYKSUMD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255255
• PubChem CID: 1755100

理论计算性质

• Acid pKa: 3.5201888
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.6199927
• LogD (pH = 7.4): -4.016996
• Log P: -0.64773524
• 摩尔折射率: 89.2084 cm^3
• 极化性: 34.135742 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