N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 211691
• 分子式: C23H25NO6
• 平均质量: 411.4477
• 单一同位素质量: 411.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H25NO6/c1-14-17-7-6-16(27-2)12-20(17)30-23(26)18(14)13-22(25)24-10-9-15-5-8-19(28-3)21(11-15)29-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,24,25)
• InChIKey: AVJFFVQNEHYERY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide

登记号

• PubChem SID: 164267601
• PubChem CID: 4838904

理论计算性质

• Acid pKa: 14.638536
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5594857
• LogD (pH = 7.4): 2.5594857
• Log P: 2.5594857
• 摩尔折射率: 111.9302 cm^3
• 极化性: 43.276897 Å^3
• 极化表面积: 83.09 Å^2
• 可自由旋转的化学键: 8
• 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