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

• ChemBase编号: 224128
• 分子式: C14H16N2O3
• 平均质量: 260.28844
• 单一同位素质量: 260.11609238
• SMILES: c1(=O)c2c(nc(c(c2)C(=O)OC)C)ccn1C(C)C
• Canonical SMILES: COC(=O)c1cc2c(nc1C)ccn(c2=O)C(C)C
• InChI: InChI=1S/C14H16N2O3/c1-8(2)16-6-5-12-11(13(16)17)7-10(9(3)15-12)14(18)19-4/h5-8H,1-4H3
• InChIKey: PGGMVMUPMDADHQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280038
• PubChem CID: 43864518

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.471518
• LogD (pH = 7.4): 1.472117
• Log P: 1.4721246
• 摩尔折射率: 71.5127 cm^3
• 极化性: 26.78833 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 3
• 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