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

• ChemBase编号: 205930
• 分子式: C23H22N2O8
• 平均质量: 454.42938
• 单一同位素质量: 454.13761567
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OCC(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C23H22N2O8/c1-13-18(32-12-20(27)24-10-19(26)25-11-21(28)29)8-7-16-17(9-22(30)33-23(13)16)14-3-5-15(31-2)6-4-14/h3-9H,10-12H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)
• InChIKey: PQYHIBZOASVFQW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261840
• PubChem CID: 1775390

理论计算性质

• Acid pKa: 3.3446615
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.4583375
• LogD (pH = 7.4): -2.73421
• Log P: 0.68205386
• 摩尔折射率: 124.7605 cm^3
• 极化性: 44.342648 Å^3
• 极化表面积: 140.26 Å^2
• 可自由旋转的化学键: 9
• 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