2-[2-methyl-4-(pyridin-4-yl)phenoxy]acetamide

• ChemBase编号: 752456
• 分子式: C14H14N2O2
• 平均质量: 242.27316
• 单一同位素质量: 242.1055277
• SMILES: c1(cc(c(OCC(=O)N)cc1)C)c1ccncc1
• Canonical SMILES: NC(=O)COc1ccc(cc1C)c1ccncc1
• InChI: InChI=1S/C14H14N2O2/c1-10-8-12(11-4-6-16-7-5-11)2-3-13(10)18-9-14(15)17/h2-8H,9H2,1H3,(H2,15,17)
• InChIKey: OJLZVFIPNVHFJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-4-(pyridin-4-yl)phenoxy]acetamide
• IUPAC传统名: 2-[2-methyl-4-(pyridin-4-yl)phenoxy]acetamide
• 别名: 2-(2-methyl-4-pyridin-4-ylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.544483
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.281613
• LogD (pH = 7.4): 1.4272685
• Log P: 1.4295895
• 摩尔折射率: 68.4485 cm^3
• 极化性: 27.714672 Å^3
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.29
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 4