methyl 6-[2-(1H-indol-3-yl)ethyl]-2-methyl-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carboxylate

• ChemBase编号: 223297
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c12c(=O)n(ccc1nc(c(c2)C(=O)OC)C)CCc1c[nH]c2c1cccc2
• Canonical SMILES: COC(=O)c1cc2c(nc1C)ccn(c2=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H19N3O3/c1-13-16(21(26)27-2)11-17-19(23-13)8-10-24(20(17)25)9-7-14-12-22-18-6-4-3-5-15(14)18/h3-6,8,10-12,22H,7,9H2,1-2H3
• InChIKey: GJLOJABFBCNJJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[2-(1H-indol-3-yl)ethyl]-2-methyl-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carboxylate
• IUPAC传统名: methyl 6-[2-(1H-indol-3-yl)ethyl]-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate

登记号

• PubChem SID: 164279207
• PubChem CID: 43864561

理论计算性质

• Acid pKa: 16.155186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8100288
• LogD (pH = 7.4): 2.8106303
• Log P: 2.810638
• 摩尔折射率: 102.7994 cm^3
• 极化性: 39.714832 Å^3
• 极化表面积: 75.29 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