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

• ChemBase编号: 547228
• 分子式: C24H24N2O4
• 平均质量: 404.45836
• 单一同位素质量: 404.17360726
• SMILES: c1(cn(cc(c1=O)Oc1ccccc1)C(c1ncccc1C)C1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(cc(c1=O)Oc1ccccc1)C(c1ncccc1C)C1CC1
• InChI: InChI=1S/C24H24N2O4/c1-3-29-24(28)19-14-26(15-20(23(19)27)30-18-9-5-4-6-10-18)22(17-11-12-17)21-16(2)8-7-13-25-21/h4-10,13-15,17,22H,3,11-12H2,1-2H3
• InChIKey: GXBSIUMJDINHRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[cyclopropyl(3-methylpyridin-2-yl)methyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[cyclopropyl(3-methylpyridin-2-yl)methyl]-4-oxo-5-phenoxypyridine-3-carboxylate
• 别名: ethyl 1-[cyclopropyl(3-methylpyridin-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): 4.5863037
• LogD (pH = 7.4): 4.6307344
• Log P: 4.631334
• 摩尔折射率: 113.3924 cm^3
• 极化性: 43.59303 Å^3
• 极化表面积: 68.73 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: 3.89
• LOG S: -4.17
• 极化表面积: 70.42 Å^2
• 可自由旋转的化学键: 8