ethyl 4-oxo-1-pentyl-5-phenoxy-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 663342
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: c1(c(=O)c(cn(c1)CCCCC)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCCCCn1cc(Oc2ccccc2)c(=O)c(c1)C(=O)OCC
• InChI: InChI=1S/C19H23NO4/c1-3-5-9-12-20-13-16(19(22)23-4-2)18(21)17(14-20)24-15-10-7-6-8-11-15/h6-8,10-11,13-14H,3-5,9,12H2,1-2H3
• InChIKey: APLMOXSPSNWBJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-oxo-1-pentyl-5-phenoxy-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 4-oxo-1-pentyl-5-phenoxypyridine-3-carboxylate
• 别名: ethyl 4-oxo-1-pentyl-5-phenoxy-1,4-dihydropyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.305574
• LogD (pH = 7.4): 4.305574
• Log P: 4.305574
• 摩尔折射率: 93.205 cm^3
• 极化性: 35.705517 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.58
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 9