N-[(4-cyanophenyl)methyl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide

• ChemBase编号: 379526
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)NCc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CNC(=O)C(c1ccccc1C)N(C)C
• InChI: InChI=1S/C19H21N3O/c1-14-6-4-5-7-17(14)18(22(2)3)19(23)21-13-16-10-8-15(12-20)9-11-16/h4-11,18H,13H2,1-3H3,(H,21,23)
• InChIKey: RUZNTIYTZAGUPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyanophenyl)methyl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide
• IUPAC传统名: N-[(4-cyanophenyl)methyl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide
• 别名: N-(4-cyanobenzyl)-2-(dimethylamino)-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.383019
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2164766
• LogD (pH = 7.4): 2.8122563
• Log P: 3.1153064
• 摩尔折射率: 92.5249 cm^3
• 极化性: 35.46847 Å^3
• 极化表面积: 56.13 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: 2.91
• LOG S: -4.19
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 5