3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide

• ChemBase编号: 219334
• 分子式: C26H36N2O4
• 平均质量: 440.57504
• 单一同位素质量: 440.26750764
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)NC1CC(NC(C1)(C)C)(C)C
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C26H36N2O4/c1-16(2)15-31-19-8-9-20-17(3)21(24(30)32-22(20)12-19)10-11-23(29)27-18-13-25(4,5)28-26(6,7)14-18/h8-9,12,18,28H,1,10-11,13-15H2,2-7H3,(H,27,29)
• InChIKey: CNHSSHRHPMYOGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide

登记号

• PubChem SID: 164275244
• PubChem CID: 16409241

理论计算性质

• Acid pKa: 15.392004
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.08661676
• LogD (pH = 7.4): 0.523033
• Log P: 3.3189352
• 摩尔折射率: 125.9523 cm^3
• 极化性: 49.443985 Å^3
• 极化表面积: 76.66 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