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

• ChemBase编号: 252774
• 分子式: C13H13ClFN3O
• 平均质量: 281.7132232
• 单一同位素质量: 281.07311795
• SMILES: c1(C(NC(=O)CCl)c2ccc(cc2)F)n(ccn1)C
• Canonical SMILES: ClCC(=O)NC(c1nccn1C)c1ccc(cc1)F
• InChI: InChI=1S/C13H13ClFN3O/c1-18-7-6-16-13(18)12(17-11(19)8-14)9-2-4-10(15)5-3-9/h2-7,12H,8H2,1H3,(H,17,19)
• InChIKey: JNPGKFXKBOTREE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08691129
• PubChem SID: 164308684
• PubChem CID: 16227414

理论计算性质

• Acid pKa: 9.239302
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2609539
• LogD (pH = 7.4): 1.6946102
• Log P: 1.7127085
• 摩尔折射率: 70.4812 cm^3
• 极化性: 26.789085 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.899

产品相关信息

• 纯度: 95%