N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-2-(methylamino)acetamide

• ChemBase编号: 650265
• 分子式: C15H16ClN3O
• 平均质量: 289.76004
• 单一同位素质量: 289.09818983
• SMILES: C(NC(=O)CNC)(c1ccc(cc1)Cl)c1ccncc1
• Canonical SMILES: CNCC(=O)NC(c1ccc(cc1)Cl)c1ccncc1
• InChI: InChI=1S/C15H16ClN3O/c1-17-10-14(20)19-15(12-6-8-18-9-7-12)11-2-4-13(16)5-3-11/h2-9,15,17H,10H2,1H3,(H,19,20)
• InChIKey: QMXVJRJQRWYTLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-2-(methylamino)acetamide
• IUPAC传统名: N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-2-(methylamino)acetamide
• 别名: N~1~-[(4-chlorophenyl)(pyridin-4-yl)methyl]-N~2~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 12.03633
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4798702
• LogD (pH = 7.4): 0.18193327
• Log P: 1.5969238
• 摩尔折射率: 79.0402 cm^3
• 极化性: 30.976612 Å^3
• 极化表面积: 54.02 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: 2
• Log P: 0.78
• LOG S: -0.68
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5