N-[2-(benzyloxy)ethyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 489041
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCCOCc1ccccc1
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)NCCOCc1ccccc1
• InChI: InChI=1S/C16H18N2O3/c1-18-11-14(7-8-15(18)19)16(20)17-9-10-21-12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,17,20)
• InChIKey: SYOCEYDNIZFJKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzyloxy)ethyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(benzyloxy)ethyl]-1-methyl-6-oxopyridine-3-carboxamide
• 别名: N-[2-(benzyloxy)ethyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.431999
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7698223
• LogD (pH = 7.4): 0.7698229
• Log P: 0.7698229
• 摩尔折射率: 81.3162 cm^3
• 极化性: 30.640327 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 0.73
• LOG S: -1.91
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 6