2-(dimethylamino)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-2-(2-methylphenyl)acetamide

• ChemBase编号: 790405
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)C(c1ccccc1C)N(C)C)C
• InChI: InChI=1S/C18H26N4O/c1-6-22-12-11-19-16(22)13-21(5)18(23)17(20(3)4)15-10-8-7-9-14(15)2/h7-12,17H,6,13H2,1-5H3
• InChIKey: PSAFVSLMRLNDDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-2-(2-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-2-(2-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4595645
• LogD (pH = 7.4): 1.6745342
• Log P: 2.0180666
• 摩尔折射率: 93.6271 cm^3
• 极化性: 35.884136 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.48
• LOG S: -3.61
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6