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

• ChemBase编号: 219457
• 分子式: C20H17NO7
• 平均质量: 383.35148
• 单一同位素质量: 383.10050189
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)NCC(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)CNC(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C20H17NO7/c1-26-19(25)10-21-18(24)11-27-13-7-14(22)20-15(23)9-16(28-17(20)8-13)12-5-3-2-4-6-12/h2-9,22H,10-11H2,1H3,(H,21,24)
• InChIKey: WUHOOPOSQVWQDU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275367
• PubChem CID: 16409362

理论计算性质

• Acid pKa: 8.547909
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.674357
• LogD (pH = 7.4): 1.6451511
• Log P: 1.6747426
• 摩尔折射率: 99.0725 cm^3
• 极化性: 37.80682 Å^3
• 极化表面积: 111.16 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