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

• ChemBase编号: 225295
• 分子式: C28H31N3O4
• 平均质量: 473.56344
• 单一同位素质量: 473.23145649
• SMILES: n1(cc(c(=O)cc1CO)OCc1ccccc1)CC(=O)Nc1c2ccn(c2ccc1)CCC(C)C
• Canonical SMILES: OCc1cc(=O)c(cn1CC(=O)Nc1cccc2c1ccn2CCC(C)C)OCc1ccccc1
• InChI: InChI=1S/C28H31N3O4/c1-20(2)11-13-30-14-12-23-24(9-6-10-25(23)30)29-28(34)17-31-16-27(26(33)15-22(31)18-32)35-19-21-7-4-3-5-8-21/h3-10,12,14-16,20,32H,11,13,17-19H2,1-2H3,(H,29,34)
• InChIKey: UJOSZJAXWHYQKO-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-[1-(3-methylbutyl)-1H-indol-4-yl]acetamide
• IUPAC传统名: 2-[5-(benzyloxy)-2-(hydroxymethyl)-4-oxopyridin-1-yl]-N-[1-(3-methylbutyl)indol-4-yl]acetamide

登记号

• PubChem SID: 164281205
• PubChem CID: 56763510

理论计算性质

• Acid pKa: 12.577375
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.24808
• LogD (pH = 7.4): 4.248077
• Log P: 4.24808
• 摩尔折射率: 140.3724 cm^3
• 极化性: 53.334084 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 10
• 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