N-tert-butyl-2-(1-methyl-1H-imidazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 650452
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(c2c(C(=O)N(C(C)(C)C)Cc3ncccc3)cccc2)n(ccn1)C
• Canonical SMILES: O=C(N(C(C)(C)C)Cc1ccccn1)c1ccccc1c1nccn1C
• InChI: InChI=1S/C21H24N4O/c1-21(2,3)25(15-16-9-7-8-12-22-16)20(26)18-11-6-5-10-17(18)19-23-13-14-24(19)4/h5-14H,15H2,1-4H3
• InChIKey: ILPSUSOPNCADQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-(1-methyl-1H-imidazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: N-tert-butyl-2-(1-methylimidazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: N-(tert-butyl)-2-(1-methyl-1H-imidazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5338416
• LogD (pH = 7.4): 3.0292215
• Log P: 3.0434468
• 摩尔折射率: 113.622 cm^3
• 极化性: 39.917435 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 0.68
• LOG S: -1.02
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5