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

• ChemBase编号: 225371
• 分子式: C25H25N3O4
• 平均质量: 431.4837
• 单一同位素质量: 431.1845063
• SMILES: n1(cc(c(=O)cc1CO)OCc1ccccc1)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: OCc1cc(=O)c(cn1CC(=O)NCCc1c[nH]c2c1cccc2)OCc1ccccc1
• InChI: InChI=1S/C25H25N3O4/c29-16-20-12-23(30)24(32-17-18-6-2-1-3-7-18)14-28(20)15-25(31)26-11-10-19-13-27-22-9-5-4-8-21(19)22/h1-9,12-14,27,29H,10-11,15-17H2,(H,26,31)
• InChIKey: ILLHPJDKIGHXGL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281281
• PubChem CID: 56763577

理论计算性质

• Acid pKa: 14.711305
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4090514
• LogD (pH = 7.4): 2.4090517
• Log P: 2.4090517
• 摩尔折射率: 124.8627 cm^3
• 极化性: 47.893963 Å^3
• 极化表面积: 94.66 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