2-{[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}-N,N-dimethylpropanamide

• ChemBase编号: 472317
• 分子式: C12H22N4O
• 平均质量: 238.32928
• 单一同位素质量: 238.17936134
• SMILES: c1(n(ccn1)CC)CN(C(C(=O)N(C)C)C)C
• Canonical SMILES: CCn1ccnc1CN(C(C(=O)N(C)C)C)C
• InChI: InChI=1S/C12H22N4O/c1-6-16-8-7-13-11(16)9-15(5)10(2)12(17)14(3)4/h7-8,10H,6,9H2,1-5H3
• InChIKey: MQRUWRJEKYHVRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}-N,N-dimethylpropanamide
• IUPAC传统名: 2-{[(1-ethylimidazol-2-yl)methyl](methyl)amino}-N,N-dimethylpropanamide
• 别名: 2-[[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino]-N,N-dimethylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5836584
• LogD (pH = 7.4): 0.11085264
• Log P: 0.1369801
• 摩尔折射率: 68.7219 cm^3
• 极化性: 26.368776 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 0.29
• LOG S: -2.5
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5