N-ethyl-6-oxo-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 553150
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(C(=O)N(Cc2c(OCC=C)cccc2)CC)c[nH]c(=O)cc1
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)c1ccc(=O)[nH]c1)CC
• InChI: InChI=1S/C18H20N2O3/c1-3-11-23-16-8-6-5-7-15(16)13-20(4-2)18(22)14-9-10-17(21)19-12-14/h3,5-10,12H,1,4,11,13H2,2H3,(H,19,21)
• InChIKey: MFVWLYCHFRUULG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-oxo-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-oxo-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1H-pyridine-3-carboxamide
• 别名: N-[2-(allyloxy)benzyl]-N-ethyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.587076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7471812
• LogD (pH = 7.4): 1.7469349
• Log P: 1.7471849
• 摩尔折射率: 90.6472 cm^3
• 极化性: 34.062527 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.01
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 7