2-(dimethylamino)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-(2-fluorophenyl)-N-methylacetamide

• ChemBase编号: 405928
• 分子式: C17H23FN4O
• 平均质量: 318.3891232
• 单一同位素质量: 318.1855896
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)C(c1ccccc1F)N(C)C)C
• InChI: InChI=1S/C17H23FN4O/c1-5-22-11-10-19-15(22)12-21(4)17(23)16(20(2)3)13-8-6-7-9-14(13)18/h6-11,16H,5,12H2,1-4H3
• InChIKey: OMGFPQZSYGRYRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.240714
• LogD (pH = 7.4): 1.5966989
• Log P: 1.6473472
• 摩尔折射率: 88.8023 cm^3
• 极化性: 33.777706 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: 2.07
• LOG S: -3.29
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6