N-[2-(azepan-1-yl)ethyl]-2-(1H-imidazol-2-yl)-N-methylbenzamide

• ChemBase编号: 404494
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N(CCN1CCCCCC1)C
• Canonical SMILES: CN(C(=O)c1ccccc1c1ncc[nH]1)CCN1CCCCCC1
• InChI: InChI=1S/C19H26N4O/c1-22(14-15-23-12-6-2-3-7-13-23)19(24)17-9-5-4-8-16(17)18-20-10-11-21-18/h4-5,8-11H,2-3,6-7,12-15H2,1H3,(H,20,21)
• InChIKey: LVZBIAPJDNWAEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-2-(1H-imidazol-2-yl)-N-methylbenzamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-2-(1H-imidazol-2-yl)-N-methylbenzamide
• 别名: N-(2-azepan-1-ylethyl)-2-(1H-imidazol-2-yl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.354879
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2376184
• LogD (pH = 7.4): 0.8983305
• Log P: 2.4911177
• 摩尔折射率: 107.7483 cm^3
• 极化性: 37.624554 Å^3
• 极化表面积: 52.23 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: 1.53
• LOG S: -2.89
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5