1-ethyl-2-oxo-N-[phenyl(pyridin-4-yl)methyl]-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 852319
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: c1(=O)cc(C(=O)NC(c2ccncc2)c2ccccc2)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C20H19N3O2/c1-2-23-13-10-17(14-18(23)24)20(25)22-19(15-6-4-3-5-7-15)16-8-11-21-12-9-16/h3-14,19H,2H2,1H3,(H,22,25)
• InChIKey: RLHUFWLYEMTKLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-oxo-N-[phenyl(pyridin-4-yl)methyl]-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 1-ethyl-2-oxo-N-[phenyl(pyridin-4-yl)methyl]pyridine-4-carboxamide
• 别名: 1-ethyl-2-oxo-N-[phenyl(pyridin-4-yl)methyl]-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.47878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6338922
• LogD (pH = 7.4): 1.7386112
• Log P: 1.7401742
• 摩尔折射率: 97.1472 cm^3
• 极化性: 36.794907 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -1.53
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5