(3E)-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}pent-3-enamide

• ChemBase编号: 452110
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(c(CNC(=O)C/C=C/C)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: C/C=C/CC(=O)NCc1cccnc1Oc1ccccc1OC
• InChI: InChI=1S/C18H20N2O3/c1-3-4-11-17(21)20-13-14-8-7-12-19-18(14)23-16-10-6-5-9-15(16)22-2/h3-10,12H,11,13H2,1-2H3,(H,20,21)/b4-3+
• InChIKey: VXCORBYCPYCALX-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}pent-3-enamide
• IUPAC传统名: (3E)-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}pent-3-enamide
• 别名: (3E)-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}pent-3-enamide

理论计算性质

JChem

• Acid pKa: 14.913206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8649566
• LogD (pH = 7.4): 2.8650126
• Log P: 2.8650134
• 摩尔折射率: 89.7813 cm^3
• 极化性: 34.290195 Å^3
• 极化表面积: 60.45 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: 1
• Log P: 0.99
• LOG S: -2.32
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 7