2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)acetamide

• ChemBase编号: 226185
• 分子式: C23H24N4O5
• 平均质量: 436.46046
• 单一同位素质量: 436.17466989
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCCCc1n2c(nn1)cccc2
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C23H24N4O5/c1-14-15-9-10-17(30-2)22(31-3)21(15)32-23(29)16(14)13-20(28)24-11-6-8-19-26-25-18-7-4-5-12-27(18)19/h4-5,7,9-10,12H,6,8,11,13H2,1-3H3,(H,24,28)
• InChIKey: DTYGWEBUXSRJFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)acetamide

登记号

• PubChem SID: 164282095
• PubChem CID: 71692152

理论计算性质

• Acid pKa: 14.598967
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8529674
• LogD (pH = 7.4): 0.8531852
• Log P: 0.853188
• 摩尔折射率: 119.588 cm^3
• 极化性: 44.70759 Å^3
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 8
• 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