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

• ChemBase编号: 225513
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: n1(cc(c(=O)cc1CO)OC)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: OCc1cc(=O)c(cn1CC(=O)NCCc1c[nH]c2c1cccc2)OC
• InChI: InChI=1S/C19H21N3O4/c1-26-18-10-22(14(12-23)8-17(18)24)11-19(25)20-7-6-13-9-21-16-5-3-2-4-15(13)16/h2-5,8-10,21,23H,6-7,11-12H2,1H3,(H,20,25)
• InChIKey: RUWZRTLPVNSFNF-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-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[2-(hydroxymethyl)-5-methoxy-4-oxopyridin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164281423
• PubChem CID: 56763704

理论计算性质

• Acid pKa: 14.725723
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.68457836
• LogD (pH = 7.4): 0.6845784
• Log P: 0.6845784
• 摩尔折射率: 100.2501 cm^3
• 极化性: 38.30202 Å^3
• 极化表面积: 94.66 Å^2
• 可自由旋转的化学键: 7
• 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