2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1,4-dihydropyridin-1-yl]-N-(1H-indol-6-yl)acetamide

• ChemBase编号: 225398
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: n1(cc(c(=O)cc1CO)OC)CC(=O)Nc1cc2[nH]ccc2cc1
• Canonical SMILES: OCc1cc(=O)c(cn1CC(=O)Nc1ccc2c(c1)[nH]cc2)OC
• InChI: InChI=1S/C17H17N3O4/c1-24-16-8-20(13(10-21)7-15(16)22)9-17(23)19-12-3-2-11-4-5-18-14(11)6-12/h2-8,18,21H,9-10H2,1H3,(H,19,23)
• InChIKey: XSDGRKPLRZGNNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1,4-dihydropyridin-1-yl]-N-(1H-indol-6-yl)acetamide
• IUPAC传统名: 2-[2-(hydroxymethyl)-5-methoxy-4-oxopyridin-1-yl]-N-(1H-indol-6-yl)acetamide

登记号

• PubChem SID: 164281308
• PubChem CID: 56763601

理论计算性质

• Acid pKa: 12.929808
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6890125
• LogD (pH = 7.4): 0.68901134
• Log P: 0.6890126
• 摩尔折射率: 92.4409 cm^3
• 极化性: 34.612225 Å^3
• 极化表面积: 94.66 Å^2
• 可自由旋转的化学键: 5
• 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