N-[(2-methylphenyl)(phenyl)methyl]-2-(pyridin-4-yl)acetamide

• ChemBase编号: 756586
• 分子式: C21H20N2O
• 平均质量: 316.3963
• 单一同位素质量: 316.15756327
• SMILES: C(NC(=O)Cc1ccncc1)(c1c(C)cccc1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1C)c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C21H20N2O/c1-16-7-5-6-10-19(16)21(18-8-3-2-4-9-18)23-20(24)15-17-11-13-22-14-12-17/h2-14,21H,15H2,1H3,(H,23,24)
• InChIKey: SWBQEYBYXIAUGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methylphenyl)(phenyl)methyl]-2-(pyridin-4-yl)acetamide
• IUPAC传统名: N-[(2-methylphenyl)(phenyl)methyl]-2-(pyridin-4-yl)acetamide
• 别名: N-[(2-methylphenyl)(phenyl)methyl]-2-pyridin-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 13.223966
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.718864
• LogD (pH = 7.4): 3.8305051
• Log P: 3.8321898
• 摩尔折射率: 95.8642 cm^3
• 极化性: 37.144783 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.1
• LOG S: -2.85
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5