6-ethyl-2-oxo-N-(4-phenylbutyl)-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 334941
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCCCCc1ccccc1
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCCCCc1ccccc1
• InChI: InChI=1S/C18H22N2O2/c1-2-16-12-15(13-17(21)20-16)18(22)19-11-7-6-10-14-8-4-3-5-9-14/h3-5,8-9,12-13H,2,6-7,10-11H2,1H3,(H,19,22)(H,20,21)
• InChIKey: RAYGPQVSINHIAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-oxo-N-(4-phenylbutyl)-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-6-oxo-N-(4-phenylbutyl)-1H-pyridine-4-carboxamide
• 别名: 6-ethyl-2-oxo-N-(4-phenylbutyl)-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.938053
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.495514
• LogD (pH = 7.4): 2.4954045
• Log P: 2.495516
• 摩尔折射率: 89.6761 cm^3
• 极化性: 33.556477 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.46
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 7