3-(1H-imidazol-2-yl)-N-{2-[methyl(2-phenylethyl)amino]ethyl}benzamide

• ChemBase编号: 589506
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(ncc[nH]1)c1cc(C(=O)NCCN(CCc2ccccc2)C)ccc1
• Canonical SMILES: CN(CCc1ccccc1)CCNC(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C21H24N4O/c1-25(14-10-17-6-3-2-4-7-17)15-13-24-21(26)19-9-5-8-18(16-19)20-22-11-12-23-20/h2-9,11-12,16H,10,13-15H2,1H3,(H,22,23)(H,24,26)
• InChIKey: PABFBAJSSNKEQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-2-yl)-N-{2-[methyl(2-phenylethyl)amino]ethyl}benzamide
• IUPAC传统名: 3-(1H-imidazol-2-yl)-N-{2-[methyl(2-phenylethyl)amino]ethyl}benzamide
• 别名: 3-(1H-imidazol-2-yl)-N-{2-[methyl(2-phenylethyl)amino]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.62194
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.54376215
• LogD (pH = 7.4): 1.8454599
• Log P: 2.9856412
• 摩尔折射率: 115.4762 cm^3
• 极化性: 40.51663 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.25
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8