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

• ChemBase编号: 226002
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: n12c(nnc1CCCNC(=O)COc1cc3oc(=O)cc(c3cc1)C)cccc2
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2C)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C21H20N4O4/c1-14-11-21(27)29-17-12-15(7-8-16(14)17)28-13-20(26)22-9-4-6-19-24-23-18-5-2-3-10-25(18)19/h2-3,5,7-8,10-12H,4,6,9,13H2,1H3,(H,22,26)
• InChIKey: XNDABHXGGMRCNY-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-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)acetamide
• IUPAC传统名: 2-[(4-methyl-2-oxochromen-7-yl)oxy]-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)acetamide

登记号

• PubChem SID: 164281912
• PubChem CID: 71691992

理论计算性质

• Acid pKa: 14.616327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.96874464
• LogD (pH = 7.4): 0.9689624
• Log P: 0.9689652
• 摩尔折射率: 108.5859 cm^3
• 极化性: 40.331287 Å^3
• 极化表面积: 94.82 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