ethyl 1-[3-(dimethylcarbamoyl)propyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 392095
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: c1(c(=O)c(cn(c1)CCCC(=O)N(C)C)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(CCCC(=O)N(C)C)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C20H24N2O5/c1-4-26-20(25)16-13-22(12-8-11-18(23)21(2)3)14-17(19(16)24)27-15-9-6-5-7-10-15/h5-7,9-10,13-14H,4,8,11-12H2,1-3H3
• InChIKey: NZBOTASDXKVVAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(dimethylcarbamoyl)propyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[3-(dimethylcarbamoyl)propyl]-4-oxo-5-phenoxypyridine-3-carboxylate
• 别名: ethyl 1-[4-(dimethylamino)-4-oxobutyl]-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): 2.1811728
• LogD (pH = 7.4): 2.1811728
• Log P: 2.1811728
• 摩尔折射率: 101.885 cm^3
• 极化性: 38.78182 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.81
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 9