2-[4-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)carbamoyl}amino)phenyl]-N-methylacetamide

• ChemBase编号: 558148
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: C(=O)(N(Cc1n(ccn1)CC)C)Nc1ccc(CC(=O)NC)cc1
• Canonical SMILES: CNC(=O)Cc1ccc(cc1)NC(=O)N(Cc1nccn1CC)C
• InChI: InChI=1S/C17H23N5O2/c1-4-22-10-9-19-15(22)12-21(3)17(24)20-14-7-5-13(6-8-14)11-16(23)18-2/h5-10H,4,11-12H2,1-3H3,(H,18,23)(H,20,24)
• InChIKey: RRAAJVXAOKUUJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)carbamoyl}amino)phenyl]-N-methylacetamide
• IUPAC传统名: 2-[4-({[(1-ethylimidazol-2-yl)methyl](methyl)carbamoyl}amino)phenyl]-N-methylacetamide
• 别名: 2-[4-({[[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino]carbonyl}amino)phenyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.378849
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.10505784
• LogD (pH = 7.4): 0.6222704
• Log P: 0.6388981
• 摩尔折射率: 93.9573 cm^3
• 极化性: 34.936165 Å^3
• 极化表面积: 79.26 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: 2
• Log P: -0.37
• LOG S: -2.6
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6