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

• ChemBase编号: 326431
• 分子式: C17H23FN4O2
• 平均质量: 334.3885232
• 单一同位素质量: 334.18050422
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(C(=O)C(c1ccccc1F)N(C)C)Cc1nccn1C
• InChI: InChI=1S/C17H23FN4O2/c1-20(2)16(13-6-4-5-7-14(13)18)17(24)22(10-11-23)12-15-19-8-9-21(15)3/h4-9,16,23H,10-12H2,1-3H3
• InChIKey: NKGYHZRVCLCECV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.82004154
• LogD (pH = 7.4): 0.54882413
• Log P: 0.6004372
• 摩尔折射率: 90.346 cm^3
• 极化性: 34.42351 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.94
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7