2-{1-[2-(1H-imidazol-2-yl)phenyl]-N-methylformamido}-N-methylpropanamide

• ChemBase编号: 626961
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: C(=O)(N(C(C(=O)NC)C)C)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: CNC(=O)C(N(C(=O)c1ccccc1c1ncc[nH]1)C)C
• InChI: InChI=1S/C15H18N4O2/c1-10(14(20)16-2)19(3)15(21)12-7-5-4-6-11(12)13-17-8-9-18-13/h4-10H,1-3H3,(H,16,20)(H,17,18)
• InChIKey: PHURDSBBSDVJTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(1H-imidazol-2-yl)phenyl]-N-methylformamido}-N-methylpropanamide
• IUPAC传统名: 2-{1-[2-(1H-imidazol-2-yl)phenyl]-N-methylformamido}-N-methylpropanamide
• 别名: 2-(1H-imidazol-2-yl)-N-methyl-N-[1-methyl-2-(methylamino)-2-oxoethyl]benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.353693
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.07552478
• LogD (pH = 7.4): 0.6220896
• Log P: 0.64101946
• 摩尔折射率: 90.2836 cm^3
• 极化性: 30.66231 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -1.23
• LOG S: -1.55
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4