N-{[3-(2-methoxypyridin-3-yl)phenyl]methyl}acetamide

• ChemBase编号: 560947
• 分子式: C15H16N2O2
• 平均质量: 256.29974
• 单一同位素质量: 256.12117776
• SMILES: c1(c2c(nccc2)OC)cc(CNC(=O)C)ccc1
• Canonical SMILES: COc1ncccc1c1cccc(c1)CNC(=O)C
• InChI: InChI=1S/C15H16N2O2/c1-11(18)17-10-12-5-3-6-13(9-12)14-7-4-8-16-15(14)19-2/h3-9H,10H2,1-2H3,(H,17,18)
• InChIKey: CDJARQYUDZAJGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-methoxypyridin-3-yl)phenyl]methyl}acetamide
• IUPAC传统名: N-{[3-(2-methoxypyridin-3-yl)phenyl]methyl}acetamide
• 别名: N-[3-(2-methoxypyridin-3-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.500519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7834784
• LogD (pH = 7.4): 1.784191
• Log P: 1.7842001
• 摩尔折射率: 73.7312 cm^3
• 极化性: 29.646824 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: 1.6
• LOG S: -2.44
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4