N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-(pyridin-2-yl)acetamide

• ChemBase编号: 862164
• 分子式: C21H21N3O
• 平均质量: 331.41094
• 单一同位素质量: 331.16846231
• SMILES: C(=O)(NC(c1cc(c(cc1)C)C)c1cnccc1)Cc1ncccc1
• Canonical SMILES: O=C(NC(c1ccc(c(c1)C)C)c1cccnc1)Cc1ccccn1
• InChI: InChI=1S/C21H21N3O/c1-15-8-9-17(12-16(15)2)21(18-6-5-10-22-14-18)24-20(25)13-19-7-3-4-11-23-19/h3-12,14,21H,13H2,1-2H3,(H,24,25)
• InChIKey: ZDUVPDVSNYRECZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-(pyridin-2-yl)acetamide
• IUPAC传统名: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-(pyridin-2-yl)acetamide
• 别名: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-pyridin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 12.906853
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4224236
• LogD (pH = 7.4): 3.5125482
• Log P: 3.5137892
• 摩尔折射率: 98.3765 cm^3
• 极化性: 37.98674 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.08
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5