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

• ChemBase编号: 226199
• 分子式: C21H20N4O5
• 平均质量: 408.4073
• 单一同位素质量: 408.14336976
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCc1n2c(nn1)cccc2
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NCc1nnc2n1cccc2
• InChI: InChI=1S/C21H20N4O5/c1-12-13-7-8-15(28-2)20(29-3)19(13)30-21(27)14(12)10-18(26)22-11-17-24-23-16-6-4-5-9-25(16)17/h4-9H,10-11H2,1-3H3,(H,22,26)
• InChIKey: FGJTUUDGEPEVSA-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-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}acetamide

登记号

• PubChem SID: 164282109
• PubChem CID: 71692166

理论计算性质

• Acid pKa: 12.609859
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.327399
• LogD (pH = 7.4): 0.32751024
• Log P: 0.32751405
• 摩尔折射率: 110.1336 cm^3
• 极化性: 41.039314 Å^3
• 极化表面积: 104.05 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