2-[5-(benzyloxy)-2-methyl-4-oxo-1,4-dihydropyridin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 226369
• 分子式: C25H25N3O3
• 平均质量: 415.4843
• 单一同位素质量: 415.18959168
• SMILES: n1(cc(c(=O)cc1C)OCc1ccccc1)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cn1cc(OCc2ccccc2)c(=O)cc1C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H25N3O3/c1-18-13-23(29)24(31-17-19-7-3-2-4-8-19)15-28(18)16-25(30)26-12-11-20-14-27-22-10-6-5-9-21(20)22/h2-10,13-15,27H,11-12,16-17H2,1H3,(H,26,30)
• InChIKey: LVBHGCAFUVVCGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(benzyloxy)-2-methyl-4-oxo-1,4-dihydropyridin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[5-(benzyloxy)-2-methyl-4-oxopyridin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164282279
• PubChem CID: 71692310

理论计算性质

• Acid pKa: 15.413569
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4559615
• LogD (pH = 7.4): 3.4559615
• Log P: 3.4559615
• 摩尔折射率: 123.319 cm^3
• 极化性: 47.289017 Å^3
• 极化表面积: 74.43 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