5-methoxy-1-methyl-N-[1-(2-methylpropyl)-1H-indol-4-yl]-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 226292
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(cc(=O)c(cn1C)OC)C(=O)Nc1c2c(n(cc2)CC(C)C)ccc1
• Canonical SMILES: COc1cn(C)c(cc1=O)C(=O)Nc1cccc2c1ccn2CC(C)C
• InChI: InChI=1S/C20H23N3O3/c1-13(2)11-23-9-8-14-15(6-5-7-16(14)23)21-20(25)17-10-18(24)19(26-4)12-22(17)3/h5-10,12-13H,11H2,1-4H3,(H,21,25)
• InChIKey: NPRJWUKDWQVDCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-[1-(2-methylpropyl)-1H-indol-4-yl]-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-[1-(2-methylpropyl)indol-4-yl]-4-oxopyridine-2-carboxamide

登记号

• PubChem SID: 164282202
• PubChem CID: 71692244

理论计算性质

• Acid pKa: 12.538393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.151472
• LogD (pH = 7.4): 3.1514692
• Log P: 3.1514723
• 摩尔折射率: 104.9397 cm^3
• 极化性: 39.4348 Å^3
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5
• 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