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

• ChemBase编号: 226139
• 分子式: C23H24N4O4
• 平均质量: 420.46106
• 单一同位素质量: 420.17975527
• SMILES: n12c(nnc1CCCCCNC(=O)COc1cc3oc(=O)cc(c3cc1)C)cccc2
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2C)NCCCCCc1nnc2n1cccc2
• InChI: InChI=1S/C23H24N4O4/c1-16-13-23(29)31-19-14-17(9-10-18(16)19)30-15-22(28)24-11-5-2-3-7-20-25-26-21-8-4-6-12-27(20)21/h4,6,8-10,12-14H,2-3,5,7,11,15H2,1H3,(H,24,28)
• InChIKey: TWJYCBFJCQDVPJ-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-(5-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}pentyl)acetamide
• IUPAC传统名: 2-[(4-methyl-2-oxochromen-7-yl)oxy]-N-(5-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}pentyl)acetamide

登记号

• PubChem SID: 164282049
• PubChem CID: 71692112

理论计算性质

• Acid pKa: 14.695863
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8568413
• LogD (pH = 7.4): 1.8580866
• Log P: 1.8581026
• 摩尔折射率: 117.7879 cm^3
• 极化性: 43.926464 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