2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)acetamide

• ChemBase编号: 226136
• 分子式: C22H22N4O5
• 平均质量: 422.43388
• 单一同位素质量: 422.15901982
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCCc1n2c(nn1)cccc2
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NCCc1nnc2n1cccc2
• InChI: InChI=1S/C22H22N4O5/c1-13-14-7-8-16(29-2)21(30-3)20(14)31-22(28)15(13)12-19(27)23-10-9-18-25-24-17-6-4-5-11-26(17)18/h4-8,11H,9-10,12H2,1-3H3,(H,23,27)
• InChIKey: YOIAPCXNUSNYAB-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-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)acetamide

登记号

• PubChem SID: 164282046
• PubChem CID: 71692109

理论计算性质

• Acid pKa: 14.557286
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.56431746
• LogD (pH = 7.4): 0.5645241
• Log P: 0.5645268
• 摩尔折射率: 114.833 cm^3
• 极化性: 42.87346 Å^3
• 极化表面积: 104.05 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