2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 218716
• 分子式: C22H24N2O5
• 平均质量: 396.43636
• 单一同位素质量: 396.16852188
• SMILES: c1(c(c2c(oc1=O)cc(cc2OC)OC)C)CC(=O)N(CCc1ncccc1)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C22H24N2O5/c1-14-17(13-20(25)24(2)10-8-15-7-5-6-9-23-15)22(26)29-19-12-16(27-3)11-18(28-4)21(14)19/h5-7,9,11-12H,8,10,13H2,1-4H3
• InChIKey: NHRODUFZJSJNJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]acetamide

登记号

• PubChem SID: 164274626
• PubChem CID: 16408667

理论计算性质

• Acid pKa: 14.690345
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7090105
• LogD (pH = 7.4): 1.7523994
• Log P: 1.7529839
• 摩尔折射率: 107.629 cm^3
• 极化性: 41.702175 Å^3
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 7
• 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