2-[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-[2-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 227178
• 分子式: C26H24N2O4
• 平均质量: 428.47976
• 单一同位素质量: 428.17360726
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)NCCc1ncccc1)Cc1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)NCCc1ccccn1
• InChI: InChI=1S/C26H24N2O4/c1-18-22-11-10-21(31-17-25(29)28-14-12-20-9-5-6-13-27-20)16-24(22)32-26(30)23(18)15-19-7-3-2-4-8-19/h2-11,13,16H,12,14-15,17H2,1H3,(H,28,29)
• InChIKey: DDNUEMSADIVBJX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283088
• PubChem CID: 71754310

理论计算性质

• Acid pKa: 14.488419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.575011
• LogD (pH = 7.4): 3.6184232
• Log P: 3.619008
• 摩尔折射率: 120.7833 cm^3
• 极化性: 46.91759 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 8
• 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