6-cyano-N-ethyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}pyridine-3-carboxamide

• ChemBase编号: 569063
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: C(=O)(c1cnc(C#N)cc1)N(Cc1cc(OCC=C)ccc1)CC
• Canonical SMILES: C=CCOc1cccc(c1)CN(C(=O)c1ccc(nc1)C#N)CC
• InChI: InChI=1S/C19H19N3O2/c1-3-10-24-18-7-5-6-15(11-18)14-22(4-2)19(23)16-8-9-17(12-20)21-13-16/h3,5-9,11,13H,1,4,10,14H2,2H3
• InChIKey: FWXXAVBWRXGHFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9503715
• LogD (pH = 7.4): 2.950372
• Log P: 2.950372
• 摩尔折射率: 93.1096 cm^3
• 极化性: 35.173794 Å^3
• 极化表面积: 66.22 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: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.08
• 极化表面积: 66.22 Å^2
• 可自由旋转的化学键: 7