N-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 227531
• 分子式: C21H19NO6
• 平均质量: 381.37866
• 单一同位素质量: 381.12123733
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCC(=O)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)C(=O)CNC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C21H19NO6/c1-13-9-21(25)28-19-10-16(7-8-17(13)19)27-12-20(24)22-11-18(23)14-3-5-15(26-2)6-4-14/h3-10H,11-12H2,1-2H3,(H,22,24)
• InChIKey: HTZMYXYBGVONMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164283441
• PubChem CID: 71754660

理论计算性质

• Acid pKa: 12.054749
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8943506
• LogD (pH = 7.4): 1.8943423
• Log P: 1.8943508
• 摩尔折射率: 101.4622 cm^3
• 极化性: 38.98453 Å^3
• 极化表面积: 90.93 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