N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}pyridine-4-carboxamide

• ChemBase编号: 418423
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: C(=O)(N(Cc1c(OCC=C)cccc1)CC)c1ccncc1
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)c1ccncc1)CC
• InChI: InChI=1S/C18H20N2O2/c1-3-13-22-17-8-6-5-7-16(17)14-20(4-2)18(21)15-9-11-19-12-10-15/h3,5-12H,1,4,13-14H2,2H3
• InChIKey: DSCVDFKUQOOCHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}pyridine-4-carboxamide
• IUPAC传统名: N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}pyridine-4-carboxamide
• 别名: N-[2-(allyloxy)benzyl]-N-ethylisonicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7056117
• LogD (pH = 7.4): 2.70839
• Log P: 2.7084255
• 摩尔折射率: 87.76 cm^3
• 极化性: 33.33895 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 2.92
• LOG S: -3.85
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7