2-(2-{[3-(2-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetamido)acetic acid

• ChemBase编号: 220792
• 分子式: C21H19NO8
• 平均质量: 413.37746
• 单一同位素质量: 413.11106657
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)NCC(=O)O)cc2)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1c(C)oc2c(c1=O)ccc(c2)OCC(=O)NCC(=O)O
• InChI: InChI=1S/C21H19NO8/c1-12-21(30-16-6-4-3-5-15(16)27-2)20(26)14-8-7-13(9-17(14)29-12)28-11-18(23)22-10-19(24)25/h3-9H,10-11H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: URRDOPVQKNJADY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276702
• PubChem CID: 42506852

理论计算性质

• Acid pKa: 2.9012253
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.0657575
• LogD (pH = 7.4): -1.9992688
• Log P: 1.4859389
• 摩尔折射率: 105.149 cm^3
• 极化性: 40.114822 Å^3
• 极化表面积: 120.39 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