4-[2-(2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamido)ethyl]phenyl acetate

• ChemBase编号: 219182
• 分子式: C26H27NO6
• 平均质量: 449.49568
• 单一同位素质量: 449.18383759
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)NCCc1ccc(OC(=O)C)cc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCCc1ccc(cc1)OC(=O)C
• InChI: InChI=1S/C26H27NO6/c1-16(2)15-31-21-9-10-22-17(3)23(26(30)33-24(22)13-21)14-25(29)27-12-11-19-5-7-20(8-6-19)32-18(4)28/h5-10,13H,1,11-12,14-15H2,2-4H3,(H,27,29)
• InChIKey: ZZYCCVYLLCHXRK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275092
• PubChem CID: 16409098

理论计算性质

• Acid pKa: 14.6319685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4567
• LogD (pH = 7.4): 3.4567
• Log P: 3.4567
• 摩尔折射率: 123.5809 cm^3
• 极化性: 47.939808 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 10
• 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