2-{4-[2-(dimethylamino)phenyl]phenyl}-N-methylacetamide

• ChemBase编号: 578817
• 分子式: C17H20N2O
• 平均质量: 268.3535
• 单一同位素质量: 268.15756327
• SMILES: c1(c(c2ccc(CC(=O)NC)cc2)cccc1)N(C)C
• Canonical SMILES: CNC(=O)Cc1ccc(cc1)c1ccccc1N(C)C
• InChI: InChI=1S/C17H20N2O/c1-18-17(20)12-13-8-10-14(11-9-13)15-6-4-5-7-16(15)19(2)3/h4-11H,12H2,1-3H3,(H,18,20)
• InChIKey: XNALCCKMZNNXDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(dimethylamino)phenyl]phenyl}-N-methylacetamide
• IUPAC传统名: 2-{4-[2-(dimethylamino)phenyl]phenyl}-N-methylacetamide
• 别名: 2-[2'-(dimethylamino)biphenyl-4-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.921453
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6092625
• LogD (pH = 7.4): 2.7803147
• Log P: 2.782997
• 摩尔折射率: 83.6493 cm^3
• 极化性: 32.896595 Å^3
• 极化表面积: 32.34 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: 1
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.22
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4