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

• ChemBase编号: 222973
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: c12c(=O)n(ccc1nc(c(c2)C(=O)OC)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1ccc2c(c1=O)cc(c(n2)C)C(=O)OC
• InChI: InChI=1S/C19H18N2O4/c1-12-15(19(23)25-3)10-16-17(20-12)8-9-21(18(16)22)11-13-4-6-14(24-2)7-5-13/h4-10H,11H2,1-3H3
• InChIKey: KSVRCXCKXORFDB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278883
• PubChem CID: 43864530

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.264938
• LogD (pH = 7.4): 2.2655358
• Log P: 2.2655435
• 摩尔折射率: 93.4211 cm^3
• 极化性: 35.20478 Å^3
• 极化表面积: 68.73 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