N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pent-4-enamide

• ChemBase编号: 704073
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: c1(c(CNC(=O)CCC=C)cccn1)Oc1c(C)cccc1
• Canonical SMILES: C=CCCC(=O)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C18H20N2O2/c1-3-4-11-17(21)20-13-15-9-7-12-19-18(15)22-16-10-6-5-8-14(16)2/h3,5-10,12H,1,4,11,13H2,2H3,(H,20,21)
• InChIKey: KTZCAALEDKOITC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pent-4-enamide
• IUPAC传统名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pent-4-enamide
• 别名: N-{[2-(2-methylphenoxy)-3-pyridinyl]methyl}-4-pentenamide

理论计算性质

JChem

• Acid pKa: 15.214482
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5939744
• LogD (pH = 7.4): 3.594039
• Log P: 3.5940397
• 摩尔折射率: 87.2868 cm^3
• 极化性: 33.542675 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.11
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7