3-({[4-(1H-imidazol-1-yl)phenyl]methyl}(methyl)amino)-N-methylbutanamide

• ChemBase编号: 720708
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1(cncc1)c1ccc(CN(C(CC(=O)NC)C)C)cc1
• Canonical SMILES: CNC(=O)CC(N(Cc1ccc(cc1)n1cncc1)C)C
• InChI: InChI=1S/C16H22N4O/c1-13(10-16(21)17-2)19(3)11-14-4-6-15(7-5-14)20-9-8-18-12-20/h4-9,12-13H,10-11H2,1-3H3,(H,17,21)
• InChIKey: FKUSNXIHZLETHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[4-(1H-imidazol-1-yl)phenyl]methyl}(methyl)amino)-N-methylbutanamide
• IUPAC传统名: 3-({[4-(imidazol-1-yl)phenyl]methyl}(methyl)amino)-N-methylbutanamide
• 别名: 3-[[4-(1H-imidazol-1-yl)benzyl](methyl)amino]-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 16.256172
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5667634
• LogD (pH = 7.4): -0.72617793
• Log P: 1.2261117
• 摩尔折射率: 94.4708 cm^3
• 极化性: 33.044907 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.34
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6