methyl 6-(3-hydroxypropyl)-2-methyl-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carboxylate

• ChemBase编号: 223993
• 分子式: C14H16N2O4
• 平均质量: 276.28784
• 单一同位素质量: 276.111007
• SMILES: c12c(=O)n(ccc1nc(c(c2)C(=O)OC)C)CCCO
• Canonical SMILES: OCCCn1ccc2c(c1=O)cc(c(n2)C)C(=O)OC
• InChI: InChI=1S/C14H16N2O4/c1-9-10(14(19)20-2)8-11-12(15-9)4-6-16(13(11)18)5-3-7-17/h4,6,8,17H,3,5,7H2,1-2H3
• InChIKey: GDNSFMAJSFBRLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(3-hydroxypropyl)-2-methyl-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carboxylate
• IUPAC传统名: methyl 6-(3-hydroxypropyl)-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate

登记号

• PubChem SID: 164279903
• PubChem CID: 43864517

理论计算性质

• Acid pKa: 15.9318075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06799
• LogD (pH = 7.4): 0.068591654
• Log P: 0.068599336
• 摩尔折射率: 73.503 cm^3
• 极化性: 27.445545 Å^3
• 极化表面积: 79.73 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