N-[2-(1H-indol-3-yl)ethyl]-2-[(6-methyl-4-oxo-1,4-dihydropyridin-3-yl)oxy]acetamide

• ChemBase编号: 227037
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(c(=O)cc([nH]c1)C)OCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(COc1c[nH]c(cc1=O)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H19N3O3/c1-12-8-16(22)17(10-20-12)24-11-18(23)19-7-6-13-9-21-15-5-3-2-4-14(13)15/h2-5,8-10,21H,6-7,11H2,1H3,(H,19,23)(H,20,22)
• InChIKey: GXNMVIBWUZRFCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-2-[(6-methyl-4-oxo-1,4-dihydropyridin-3-yl)oxy]acetamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-2-[(6-methyl-4-oxo-1H-pyridin-3-yl)oxy]acetamide

登记号

• PubChem SID: 164282947
• PubChem CID: 71754178

理论计算性质

• Acid pKa: 9.373557
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3483824
• LogD (pH = 7.4): 1.3440692
• 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