N-[2-ethyl-4-(2-methoxypyridin-3-yl)phenyl]acetamide

• ChemBase编号: 343103
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: c1(c2c(nccc2)OC)cc(c(NC(=O)C)cc1)CC
• Canonical SMILES: CCc1cc(ccc1NC(=O)C)c1cccnc1OC
• InChI: InChI=1S/C16H18N2O2/c1-4-12-10-13(7-8-15(12)18-11(2)19)14-6-5-9-17-16(14)20-3/h5-10H,4H2,1-3H3,(H,18,19)
• InChIKey: MWWIBULSTWHEEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-ethyl-4-(2-methoxypyridin-3-yl)phenyl]acetamide
• IUPAC传统名: N-[2-ethyl-4-(2-methoxypyridin-3-yl)phenyl]acetamide
• 别名: N-[2-ethyl-4-(2-methoxypyridin-3-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.206572
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.034553
• LogD (pH = 7.4): 3.0352762
• Log P: 3.0352855
• 摩尔折射率: 80.3192 cm^3
• 极化性: 31.403322 Å^3
• 极化表面积: 51.22 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: 3.19
• LOG S: -3.9
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4