2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(pyridin-4-ylformamido)ethyl]acetamide

• ChemBase编号: 219076
• 分子式: C22H23N3O6
• 平均质量: 425.43452
• 单一同位素质量: 425.15868547
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCCNC(=O)c1ccncc1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NCCNC(=O)c1ccncc1
• InChI: InChI=1S/C22H23N3O6/c1-13-15-4-5-17(29-2)20(30-3)19(15)31-22(28)16(13)12-18(26)24-10-11-25-21(27)14-6-8-23-9-7-14/h4-9H,10-12H2,1-3H3,(H,24,26)(H,25,27)
• InChIKey: SUMIDVKOAJXHHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(pyridin-4-ylformamido)ethyl]acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(pyridin-4-ylformamido)ethyl]acetamide

登记号

• PubChem SID: 164274986
• PubChem CID: 16408996

理论计算性质

• Acid pKa: 13.981512
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.35923648
• LogD (pH = 7.4): 0.3623474
• Log P: 0.36238733
• 摩尔折射率: 112.0066 cm^3
• 极化性: 42.750698 Å^3
• 极化表面积: 115.85 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