2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-(5-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}pentyl)acetamide

• ChemBase编号: 225881
• 分子式: C24H26N4O4
• 平均质量: 434.48764
• 单一同位素质量: 434.19540533
• SMILES: n12c(nnc1CCCCCNC(=O)COc1cc3oc(=O)c(c(c3cc1)C)C)cccc2
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c(c2C)C)NCCCCCc1nnc2n1cccc2
• InChI: InChI=1S/C24H26N4O4/c1-16-17(2)24(30)32-20-14-18(10-11-19(16)20)31-15-23(29)25-12-6-3-4-8-21-26-27-22-9-5-7-13-28(21)22/h5,7,9-11,13-14H,3-4,6,8,12,15H2,1-2H3,(H,25,29)
• InChIKey: FGOUGPIYOYHNTN-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-(5-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}pentyl)acetamide
• IUPAC传统名: 2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]-N-(5-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}pentyl)acetamide

登记号

• PubChem SID: 164281791
• PubChem CID: 71691893

理论计算性质

• Acid pKa: 14.64093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2523918
• LogD (pH = 7.4): 2.253637
• Log P: 2.253653
• 摩尔折射率: 122.145 cm^3
• 极化性: 45.76341 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 9
• 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