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

• ChemBase编号: 225974
• 分子式: C19H16N4O4
• 平均质量: 364.35474
• 单一同位素质量: 364.11715501
• SMILES: n12c(nnc1cccc2)CNC(=O)COc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: O=C(NCc1nnc2n1cccc2)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H16N4O4/c1-12-8-19(25)27-15-9-13(5-6-14(12)15)26-11-18(24)20-10-17-22-21-16-4-2-3-7-23(16)17/h2-9H,10-11H2,1H3,(H,20,24)
• InChIKey: IUUKMYYOMAZZAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}acetamide
• IUPAC传统名: 2-[(4-methyl-2-oxochromen-7-yl)oxy]-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}acetamide

登记号

• PubChem SID: 164281884
• PubChem CID: 28236571

理论计算性质

• Acid pKa: 12.188156
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44317615
• LogD (pH = 7.4): 0.44328353
• Log P: 0.44329125
• 摩尔折射率: 99.1315 cm^3
• 极化性: 36.661106 Å^3
• 极化表面积: 94.82 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