ethyl 1-[2-(dimethylamino)-3-methylbutyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 416485
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: c1(c(=O)c(cn(c1)CC(N(C)C)C(C)C)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(CC(N(C)C)C(C)C)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C21H28N2O4/c1-6-26-21(25)17-12-23(13-18(15(2)3)22(4)5)14-19(20(17)24)27-16-10-8-7-9-11-16/h7-12,14-15,18H,6,13H2,1-5H3
• InChIKey: PLXYZWNNNXRQNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(dimethylamino)-3-methylbutyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(dimethylamino)-3-methylbutyl]-4-oxo-5-phenoxypyridine-3-carboxylate
• 别名: ethyl 1-[2-(dimethylamino)-3-methylbutyl]-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): 0.76118326
• LogD (pH = 7.4): 2.4301057
• Log P: 3.8598208
• 摩尔折射率: 106.1639 cm^3
• 极化性: 40.91394 Å^3
• 极化表面积: 59.08 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: 2.73
• LOG S: -3.24
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 9