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

• ChemBase编号: 595305
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(ncc[nH]1)c1cc(C(=O)NCC(CN(CC)C)C)ccc1
• Canonical SMILES: CCN(CC(CNC(=O)c1cccc(c1)c1ncc[nH]1)C)C
• InChI: InChI=1S/C17H24N4O/c1-4-21(3)12-13(2)11-20-17(22)15-7-5-6-14(10-15)16-18-8-9-19-16/h5-10,13H,4,11-12H2,1-3H3,(H,18,19)(H,20,22)
• InChIKey: RMXJNGPGEKWAGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.622637
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2328372
• LogD (pH = 7.4): -0.5265744
• Log P: 1.8685982
• 摩尔折射率: 100.139 cm^3
• 极化性: 34.66473 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.7
• LOG S: -2.84
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7