2-(7-methoxy-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: 228144
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NCCc1n2c(nn1)cccc2
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCCc1nnc2n1cccc2
• InChI: InChI=1S/C21H20N4O4/c1-13-15-7-6-14(28-2)11-17(15)29-21(27)16(13)12-20(26)22-9-8-19-24-23-18-5-3-4-10-25(18)19/h3-7,10-11H,8-9,12H2,1-2H3,(H,22,26)
• InChIKey: CVNUNQSFVFSUDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-methoxy-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-methoxy-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: 164284054
• PubChem CID: 71755261

理论计算性质

• Acid pKa: 14.599381
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.72198874
• LogD (pH = 7.4): 0.7221954
• Log P: 0.72219807
• 摩尔折射率: 108.3698 cm^3
• 极化性: 40.331367 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6
• 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