2-[(1,6-dimethyl-4-oxo-1,4-dihydropyridin-3-yl)oxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 227304
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(cn(c(cc1=O)C)C)OCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)COc1cn(C)c(cc1=O)C)c[nH]2
• InChI: InChI=1S/C20H23N3O4/c1-13-8-18(24)19(11-23(13)2)27-12-20(25)21-7-6-14-10-22-17-5-4-15(26-3)9-16(14)17/h4-5,8-11,22H,6-7,12H2,1-3H3,(H,21,25)
• InChIKey: APAOQAQSZQVMBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,6-dimethyl-4-oxo-1,4-dihydropyridin-3-yl)oxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[(1,6-dimethyl-4-oxopyridin-3-yl)oxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164283214
• PubChem CID: 71754433

理论计算性质

• Acid pKa: 15.177033
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5738167
• LogD (pH = 7.4): 1.5738171
• Log P: 1.5738171
• 摩尔折射率: 105.1696 cm^3
• 极化性: 40.197983 Å^3
• 极化表面积: 83.66 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