2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase编号: 218136
• 分子式: C25H27NO7
• 平均质量: 453.48438
• 单一同位素质量: 453.17875221
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)Cc2c(=O)oc3c(c2C)ccc(c3)OCC(=C)C)cc(c1OC)OC
• InChI: InChI=1S/C25H27NO7/c1-14(2)13-32-17-7-8-18-15(3)19(25(28)33-20(18)11-17)12-23(27)26-16-9-21(29-4)24(31-6)22(10-16)30-5/h7-11H,1,12-13H2,2-6H3,(H,26,27)
• InChIKey: IIHNKVXUDCNTJW-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-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC传统名: 2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(3,4,5-trimethoxyphenyl)acetamide

登记号

• PubChem SID: 164274046
• PubChem CID: 16408114

理论计算性质

• Acid pKa: 10.951776
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.380858
• LogD (pH = 7.4): 3.3807378
• Log P: 3.3808596
• 摩尔折射率: 124.0289 cm^3
• 极化性: 47.393093 Å^3
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 9
• 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