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

• ChemBase编号: 196161
• 分子式: C21H21NO5
• 平均质量: 367.39514
• 单一同位素质量: 367.14197278
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C21H21NO5/c1-14-11-21(24)27-19-12-17(7-8-18(14)19)26-13-20(23)22-10-9-15-3-5-16(25-2)6-4-15/h3-8,11-12H,9-10,13H2,1-2H3,(H,22,23)
• InChIKey: DXLWUAPNQCBMHL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252071
• PubChem CID: 1800219

理论计算性质

• Acid pKa: 14.714448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6752627
• LogD (pH = 7.4): 2.6752627
• Log P: 2.6752627
• 摩尔折射率: 100.9281 cm^3
• 极化性: 38.907047 Å^3
• 极化表面积: 73.86 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