4-(dimethylamino)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]benzamide

• ChemBase编号: 632572
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1c([nH]cc1C)C(NC(=O)c1ccc(N(C)C)cc1)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C16H22N4O/c1-5-14(15-17-10-11(2)18-15)19-16(21)12-6-8-13(9-7-12)20(3)4/h6-10,14H,5H2,1-4H3,(H,17,18)(H,19,21)
• InChIKey: BYLOBYMQXLMYBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]benzamide
• IUPAC传统名: 4-(dimethylamino)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]benzamide
• 别名: 4-(dimethylamino)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.919379
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.473076
• LogD (pH = 7.4): 2.0409892
• Log P: 2.0574324
• 摩尔折射率: 84.9655 cm^3
• 极化性: 31.676437 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.14
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5