2-(3,5-difluorophenyl)-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide

• ChemBase编号: 400768
• 分子式: C13H13F2N3O
• 平均质量: 265.2586264
• 单一同位素质量: 265.10266849
• SMILES: C(=O)(N(Cc1ncc[nH]1)C)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CC(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C13H13F2N3O/c1-18(8-12-16-2-3-17-12)13(19)6-9-4-10(14)7-11(15)5-9/h2-5,7H,6,8H2,1H3,(H,16,17)
• InChIKey: MLHQSYIBEURLBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-difluorophenyl)-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-(3,5-difluorophenyl)-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
• 别名: 2-(3,5-difluorophenyl)-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.607371
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5855901
• LogD (pH = 7.4): 1.1912551
• Log P: 1.2159771
• 摩尔折射率: 66.3084 cm^3
• 极化性: 24.73793 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.78
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4