3-acetamido-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)benzamide

• ChemBase编号: 370440
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: C(=O)(N(Cc1n(ccn1)C)C(C)C)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)N(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C17H22N4O2/c1-12(2)21(11-16-18-8-9-20(16)4)17(23)14-6-5-7-15(10-14)19-13(3)22/h5-10,12H,11H2,1-4H3,(H,19,22)
• InChIKey: CMBVSZQZPBJVDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)benzamide
• IUPAC传统名: 3-acetamido-N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
• 别名: 3-(acetylamino)-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.987562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.63673776
• LogD (pH = 7.4): 1.1675267
• Log P: 1.1851772
• 摩尔折射率: 90.7513 cm^3
• 极化性: 33.579815 Å^3
• 极化表面积: 67.23 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: 0.32
• LOG S: -3.08
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5