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

• ChemBase编号: 223265
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: c12c(=O)n(ccc1nc(c(c2)C(=O)OC)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCn1ccc2c(c1=O)cc(c(n2)C)C(=O)OC
• InChI: InChI=1S/C20H20N2O4/c1-13-16(20(24)26-3)12-17-18(21-13)9-11-22(19(17)23)10-8-14-4-6-15(25-2)7-5-14/h4-7,9,11-12H,8,10H2,1-3H3
• InChIKey: KARHMLNGEWRUCY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279175
• PubChem CID: 43864540

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5535955
• LogD (pH = 7.4): 2.554197
• Log P: 2.5542047
• 摩尔折射率: 98.1761 cm^3
• 极化性: 37.04414 Å^3
• 极化表面积: 68.73 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