methyl 1,3-dimethyl-8-oxo-7-(pyridin-2-ylmethyl)-7,8-dihydro-2,7-naphthyridine-4-carboxylate

• ChemBase编号: 226156
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: c12c(c(c(nc2C)C)C(=O)OC)ccn(c1=O)Cc1ncccc1
• Canonical SMILES: COC(=O)c1c(C)nc(c2c1ccn(c2=O)Cc1ccccn1)C
• InChI: InChI=1S/C18H17N3O3/c1-11-15-14(16(12(2)20-11)18(23)24-3)7-9-21(17(15)22)10-13-6-4-5-8-19-13/h4-9H,10H2,1-3H3
• InChIKey: SOTSAFLSRWCLOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1,3-dimethyl-8-oxo-7-(pyridin-2-ylmethyl)-7,8-dihydro-2,7-naphthyridine-4-carboxylate
• IUPAC传统名: methyl 1,3-dimethyl-8-oxo-7-(pyridin-2-ylmethyl)-2,7-naphthyridine-4-carboxylate

登记号

• PubChem SID: 164282066
• PubChem CID: 66498613

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1144918
• LogD (pH = 7.4): 1.1837914
• Log P: 1.1847233
• 摩尔折射率: 89.3174 cm^3
• 极化性: 33.55386 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 4
• 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