2-(dimethylamino)-2-(2-fluorophenyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]acetamide

• ChemBase编号: 469784
• 分子式: C18H25FN4O
• 平均质量: 332.4157032
• 单一同位素质量: 332.20123966
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N(CCCc1n(ccn1)C)C
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)N(CCCc1nccn1C)C)C
• InChI: InChI=1S/C18H25FN4O/c1-21(2)17(14-8-5-6-9-15(14)19)18(24)23(4)12-7-10-16-20-11-13-22(16)3/h5-6,8-9,11,13,17H,7,10,12H2,1-4H3
• InChIKey: MRZWZIQMRKYZKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]acetamide
• 别名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.20989008
• LogD (pH = 7.4): 1.7436373
• Log P: 1.8162131
• 摩尔折射率: 93.5081 cm^3
• 极化性: 35.616924 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.92
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7