2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1H-indol-4-yl)acetamide

• ChemBase编号: 225736
• 分子式: C22H20N2O5
• 平均质量: 392.4046
• 单一同位素质量: 392.13722175
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)Nc1c2c([nH]cc2)ccc1)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)Nc1cccc2c1cc[nH]2
• InChI: InChI=1S/C22H20N2O5/c1-12-15(11-20(25)24-17-6-4-5-16-14(17)7-8-23-16)22(26)29-19-10-13(27-2)9-18(28-3)21(12)19/h4-10,23H,11H2,1-3H3,(H,24,25)
• InChIKey: YMKHDIDJNZGRKU-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-(1H-indol-4-yl)acetamide
• IUPAC传统名: 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(1H-indol-4-yl)acetamide

登记号

• PubChem SID: 164281646
• PubChem CID: 71753512

理论计算性质

• Acid pKa: 10.860898
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8203511
• LogD (pH = 7.4): 2.8202028
• Log P: 2.820353
• 摩尔折射率: 108.7443 cm^3
• 极化性: 42.25118 Å^3
• 极化表面积: 89.65 Å^2
• 可自由旋转的化学键: 5
• 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