N-[1-(2,5-dimethylphenyl)ethyl]-2-(pyridin-3-yl)acetamide

• ChemBase编号: 683860
• 分子式: C17H20N2O
• 平均质量: 268.3535
• 单一同位素质量: 268.15756327
• SMILES: c1(C(NC(=O)Cc2cnccc2)C)c(ccc(c1)C)C
• Canonical SMILES: O=C(NC(c1cc(C)ccc1C)C)Cc1cccnc1
• InChI: InChI=1S/C17H20N2O/c1-12-6-7-13(2)16(9-12)14(3)19-17(20)10-15-5-4-8-18-11-15/h4-9,11,14H,10H2,1-3H3,(H,19,20)
• InChIKey: VCXZBCVFKKYRPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-dimethylphenyl)ethyl]-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[1-(2,5-dimethylphenyl)ethyl]-2-(pyridin-3-yl)acetamide
• 别名: N-[1-(2,5-dimethylphenyl)ethyl]-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.4391165
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8969038
• LogD (pH = 7.4): 2.976799
• Log P: 2.977946
• 摩尔折射率: 81.0414 cm^3
• 极化性: 31.134468 Å^3
• 极化表面积: 41.99 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: 2
• 质子供体: 1
• Log P: 2.14
• LOG S: -1.69
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 4