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

• ChemBase编号: 216656
• 分子式: C25H27NO6
• 平均质量: 437.48498
• 单一同位素质量: 437.18383759
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)Cc2c(=O)oc3c(c2C)ccc(c3)OCC(=C)C)ccc1OC
• InChI: InChI=1S/C25H27NO6/c1-15(2)14-31-18-7-8-19-16(3)20(25(28)32-22(19)11-18)12-24(27)26-13-17-6-9-21(29-4)23(10-17)30-5/h6-11H,1,12-14H2,2-5H3,(H,26,27)
• InChIKey: FCFIHZXYLSYKDW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272566
• PubChem CID: 16406912

理论计算性质

• Acid pKa: 14.494097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2454355
• LogD (pH = 7.4): 3.2454355
• Log P: 3.2454355
• 摩尔折射率: 120.6199 cm^3
• 极化性: 46.706814 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