2-(5-fluoro-2-methylphenyl)-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]acetamide

• ChemBase编号: 381880
• 分子式: C17H22FN3O
• 平均质量: 303.3744832
• 单一同位素质量: 303.17469056
• SMILES: c1(n(ccn1)C)C(NC(=O)Cc1c(ccc(c1)F)C)C(C)C
• Canonical SMILES: O=C(Cc1cc(F)ccc1C)NC(c1nccn1C)C(C)C
• InChI: InChI=1S/C17H22FN3O/c1-11(2)16(17-19-7-8-21(17)4)20-15(22)10-13-9-14(18)6-5-12(13)3/h5-9,11,16H,10H2,1-4H3,(H,20,22)
• InChIKey: QKCXNLQBILWVIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methylphenyl)-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]acetamide
• IUPAC传统名: 2-(5-fluoro-2-methylphenyl)-N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]acetamide
• 别名: 2-(5-fluoro-2-methylphenyl)-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.428351
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.536108
• LogD (pH = 7.4): 3.0280666
• Log P: 3.0429559
• 摩尔折射率: 84.6227 cm^3
• 极化性: 32.175777 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.27
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5