2-(2-{2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamido}acetamido)acetic acid

• ChemBase编号: 220818
• 分子式: C21H18N2O8
• 平均质量: 426.37622
• 单一同位素质量: 426.10631555
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)NCC(=O)NCC(=O)O)c1ccccc1
• Canonical SMILES: O=C(COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C21H18N2O8/c24-14-6-13(30-11-19(27)22-9-18(26)23-10-20(28)29)7-17-21(14)15(25)8-16(31-17)12-4-2-1-3-5-12/h1-8,24H,9-11H2,(H,22,27)(H,23,26)(H,28,29)
• InChIKey: ZHSGGVOSRMFOCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamido}acetamido)acetic acid
• IUPAC传统名: (2-{2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetamido}acetamido)acetic acid

登记号

• PubChem SID: 164276728
• PubChem CID: 42506882

理论计算性质

• Acid pKa: 3.2953992
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -1.7640378
• LogD (pH = 7.4): -3.0330722
• Log P: 0.42356533
• 摩尔折射率: 107.1069 cm^3
• 极化性: 40.680634 Å^3
• 极化表面积: 151.26 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