N-[(2,4-dimethoxyphenyl)methyl]-2-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamide

• ChemBase编号: 216484
• 分子式: C27H31NO6
• 平均质量: 465.53814
• 单一同位素质量: 465.21513772
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC=C(C)C)C)CC(=O)NCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC=C(C)C
• InChI: InChI=1S/C27H31NO6/c1-16(2)11-12-33-23-10-9-21-17(3)22(27(30)34-26(21)18(23)4)14-25(29)28-15-19-7-8-20(31-5)13-24(19)32-6/h7-11,13H,12,14-15H2,1-6H3,(H,28,29)
• InChIKey: FKTXJRHRGWXXQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-2-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-2-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetamide

登记号

• PubChem SID: 164272394
• PubChem CID: 16406803

理论计算性质

• Acid pKa: 14.5374565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.145492
• LogD (pH = 7.4): 4.1454916
• Log P: 4.145492
• 摩尔折射率: 131.3346 cm^3
• 极化性: 50.310047 Å^3
• 极化表面积: 83.09 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