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

• ChemBase编号: 225405
• 分子式: C26H27N3O5
• 平均质量: 461.50968
• 单一同位素质量: 461.19507098
• SMILES: n1(cc(c(=O)cc1CO)OCc1ccccc1)CC(=O)Nc1c2ccn(c2ccc1)CCOC
• Canonical SMILES: COCCn1ccc2c1cccc2NC(=O)Cn1cc(OCc2ccccc2)c(=O)cc1CO
• InChI: InChI=1S/C26H27N3O5/c1-33-13-12-28-11-10-21-22(8-5-9-23(21)28)27-26(32)16-29-15-25(24(31)14-20(29)17-30)34-18-19-6-3-2-4-7-19/h2-11,14-15,30H,12-13,16-18H2,1H3,(H,27,32)
• InChIKey: NYIBEQZUDMZPGE-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-(2-methoxyethyl)-1H-indol-4-yl]acetamide
• IUPAC传统名: 2-[5-(benzyloxy)-2-(hydroxymethyl)-4-oxopyridin-1-yl]-N-[1-(2-methoxyethyl)indol-4-yl]acetamide

登记号

• PubChem SID: 164281315
• PubChem CID: 56763608

理论计算性质

• Acid pKa: 12.57728
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.590186
• LogD (pH = 7.4): 2.5901835
• Log P: 2.5901864
• 摩尔折射率: 132.9937 cm^3
• 极化性: 50.33564 Å^3
• 极化表面积: 93.03 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