methyl 6-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carboxylate

• ChemBase编号: 222859
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: c12c(=O)n(ccc1nc(c(c2)C(=O)OC)C)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COC(=O)c1cc2c(nc1C)ccn(c2=O)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H22N2O5/c1-13-15(21(25)28-4)12-16-17(22-13)8-10-23(20(16)24)9-7-14-5-6-18(26-2)19(11-14)27-3/h5-6,8,10-12H,7,9H2,1-4H3
• InChIKey: YHDOJWWGAXADII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carboxylate
• IUPAC传统名: methyl 6-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate

登记号

• PubChem SID: 164278769
• PubChem CID: 43864541

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3959243
• LogD (pH = 7.4): 2.3965256
• Log P: 2.3965335
• 摩尔折射率: 104.6393 cm^3
• 极化性: 39.57916 Å^3
• 极化表面积: 77.96 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