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

• ChemBase编号: 223299
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(c([nH]ccc1=O)C)OCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(COc1c(=O)cc[nH]c1C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H19N3O3/c1-12-18(16(22)7-9-19-12)24-11-17(23)20-8-6-13-10-21-15-5-3-2-4-14(13)15/h2-5,7,9-10,21H,6,8,11H2,1H3,(H,19,22)(H,20,23)
• InChIKey: RNVAQUOYRKXKET-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279209
• PubChem CID: 49652120

理论计算性质

• Acid pKa: 9.354713
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3483799
• LogD (pH = 7.4): 1.3438766
• Log P: 1.3484405
• 摩尔折射率: 93.4117 cm^3
• 极化性: 35.83928 Å^3
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 6
• 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