N-[2-(pyridin-4-yl)ethyl]-2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 226640
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NCCc1ccncc1)C)C
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)c(c2C)C)NCCc1ccncc1
• InChI: InChI=1S/C21H22N2O4/c1-13-14(2)21(25)27-20-15(3)18(5-4-17(13)20)26-12-19(24)23-11-8-16-6-9-22-10-7-16/h4-7,9-10H,8,11-12H2,1-3H3,(H,23,24)
• InChIKey: APAXPFKCKXSBMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-4-yl)ethyl]-2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-[2-(pyridin-4-yl)ethyl]-2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164282550
• PubChem CID: 71753798

理论计算性质

• Acid pKa: 14.586474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4079385
• LogD (pH = 7.4): 2.5224972
• Log P: 2.5242336
• 摩尔折射率: 101.7063 cm^3
• 极化性: 39.09559 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 6
• 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