2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]acetamide

• ChemBase编号: 647335
• 分子式: C17H23FN4O
• 平均质量: 318.3891232
• 单一同位素质量: 318.1855896
• SMILES: C(=O)(C(c1ccc(cc1)F)N(C)C)N(CCn1c(ncc1)C)C
• Canonical SMILES: CN(C(C(=O)N(CCn1ccnc1C)C)c1ccc(cc1)F)C
• InChI: InChI=1S/C17H23FN4O/c1-13-19-9-10-22(13)12-11-21(4)17(23)16(20(2)3)14-5-7-15(18)8-6-14/h5-10,16H,11-12H2,1-4H3
• InChIKey: OSSRLTVTYWLQEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.161671
• LogD (pH = 7.4): 1.0126507
• Log P: 1.4176853
• 摩尔折射率: 88.6438 cm^3
• 极化性: 33.782745 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: 1.31
• LOG S: -2.64
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6