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

• ChemBase编号: 226373
• 分子式: C20H18N4O4
• 平均质量: 378.38132
• 单一同位素质量: 378.13280508
• SMILES: n12c(nnc1CCNC(=O)COc1cc3oc(=O)cc(c3cc1)C)cccc2
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2C)NCCc1nnc2n1cccc2
• InChI: InChI=1S/C20H18N4O4/c1-13-10-20(26)28-16-11-14(5-6-15(13)16)27-12-19(25)21-8-7-18-23-22-17-4-2-3-9-24(17)18/h2-6,9-11H,7-8,12H2,1H3,(H,21,25)
• InChIKey: JOUMIRKTEIEFNI-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-(2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)acetamide
• IUPAC传统名: 2-[(4-methyl-2-oxochromen-7-yl)oxy]-N-(2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)acetamide

登记号

• PubChem SID: 164282283
• PubChem CID: 71692314

理论计算性质

• Acid pKa: 14.5386715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.68009466
• LogD (pH = 7.4): 0.6803013
• Log P: 0.680304
• 摩尔折射率: 103.8309 cm^3
• 极化性: 38.496185 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