ethyl 1-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 757238
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(c(=O)c(cn(c1)CC1N(CCC1)CC)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(CC2CCCN2CC)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C21H26N2O4/c1-3-23-12-8-9-16(23)13-22-14-18(21(25)26-4-2)20(24)19(15-22)27-17-10-6-5-7-11-17/h5-7,10-11,14-16H,3-4,8-9,12-13H2,1-2H3
• InChIKey: JTXXCFZAASKCNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxo-5-phenoxypyridine-3-carboxylate
• 别名: ethyl 1-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.53476477
• LogD (pH = 7.4): 2.292111
• Log P: 3.3781233
• 摩尔折射率: 104.7093 cm^3
• 极化性: 40.187542 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.92
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 8