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

• ChemBase编号: 218820
• 分子式: C26H29NO7
• 平均质量: 467.51096
• 单一同位素质量: 467.19440227
• SMILES: c1(c(c(=O)oc2c1c(OCC(=C)C)cc(c2)C)CC(=O)Nc1cc(c(c(c1)OC)OC)OC)C
• Canonical SMILES: COc1cc(NC(=O)Cc2c(=O)oc3c(c2C)c(OCC(=C)C)cc(c3)C)cc(c1OC)OC
• InChI: InChI=1S/C26H29NO7/c1-14(2)13-33-19-8-15(3)9-20-24(19)16(4)18(26(29)34-20)12-23(28)27-17-10-21(30-5)25(32-7)22(11-17)31-6/h8-11H,1,12-13H2,2-7H3,(H,27,28)
• InChIKey: JSMWPMUQHGKFJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC传统名: 2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(3,4,5-trimethoxyphenyl)acetamide

登记号

• PubChem SID: 164274730
• PubChem CID: 16408767

理论计算性质

• Acid pKa: 10.869308
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.894279
• LogD (pH = 7.4): 3.8941336
• Log P: 3.894281
• 摩尔折射率: 129.0701 cm^3
• 极化性: 49.156544 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