2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[2-(pyridin-4-yl)ethyl]acetamide

• ChemBase编号: 227182
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)NCCc1ccncc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCCc1ccncc1
• InChI: InChI=1S/C23H24N2O4/c1-15(2)14-28-18-4-5-19-16(3)20(23(27)29-21(19)12-18)13-22(26)25-11-8-17-6-9-24-10-7-17/h4-7,9-10,12H,1,8,11,13-14H2,2-3H3,(H,25,26)
• InChIKey: PRPHNJMWUABSSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[2-(pyridin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-[2-(pyridin-4-yl)ethyl]acetamide

登记号

• PubChem SID: 164283092
• PubChem CID: 71754314

理论计算性质

• Acid pKa: 14.600553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5154717
• LogD (pH = 7.4): 2.6300306
• Log P: 2.6317668
• 摩尔折射率: 110.2916 cm^3
• 极化性: 42.60735 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