2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase编号: 217694
• 分子式: C26H29NO7
• 平均质量: 467.51096
• 单一同位素质量: 467.19440227
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)Cc2c(=O)oc3c(c2C)ccc(c3C)OCC(=C)C)cc(c1OC)OC
• InChI: InChI=1S/C26H29NO7/c1-14(2)13-33-20-9-8-18-15(3)19(26(29)34-24(18)16(20)4)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: FCESGEAZTWDQAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4,8-dimethyl-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-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(3,4,5-trimethoxyphenyl)acetamide

登记号

• PubChem SID: 164273604
• PubChem CID: 16407691

理论计算性质

• Acid pKa: 10.950656
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8942795
• LogD (pH = 7.4): 3.8941588
• Log P: 3.894281
• 摩尔折射率: 129.0701 cm^3
• 极化性: 49.15647 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