1-methyl-2-oxo-N-(4-phenylbutyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 506554
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NCCCCc1ccccc1
• Canonical SMILES: O=C(c1cccn(c1=O)C)NCCCCc1ccccc1
• InChI: InChI=1S/C17H20N2O2/c1-19-13-7-11-15(17(19)21)16(20)18-12-6-5-10-14-8-3-2-4-9-14/h2-4,7-9,11,13H,5-6,10,12H2,1H3,(H,18,20)
• InChIKey: BCYWEVUBTODOJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-N-(4-phenylbutyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-2-oxo-N-(4-phenylbutyl)pyridine-3-carboxamide
• 别名: 1-methyl-2-oxo-N-(4-phenylbutyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.562797
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.146786
• LogD (pH = 7.4): 2.1467862
• Log P: 2.1467862
• 摩尔折射率: 84.3048 cm^3
• 极化性: 31.713715 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.7
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 6