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

• ChemBase编号: 225844
• 分子式: C20H18N4O4
• 平均质量: 378.38132
• 单一同位素质量: 378.13280508
• SMILES: n12c(nnc1cccc2)CNC(=O)COc1cc2oc(=O)c(c(c2cc1)C)C
• Canonical SMILES: O=C(NCc1nnc2n1cccc2)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C20H18N4O4/c1-12-13(2)20(26)28-16-9-14(6-7-15(12)16)27-11-19(25)21-10-18-23-22-17-5-3-4-8-24(17)18/h3-9H,10-11H2,1-2H3,(H,21,25)
• InChIKey: HVBHHVKHXGPUOU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281754
• PubChem CID: 71691862

理论计算性质

• Acid pKa: 12.132852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.83872664
• LogD (pH = 7.4): 0.83883315
• Log P: 0.83884174
• 摩尔折射率: 103.4886 cm^3
• 极化性: 38.49483 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