2-(2-chloro-4-fluorophenyl)-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide

• ChemBase编号: 579875
• 分子式: C13H13ClFN3O
• 平均质量: 281.7132232
• 单一同位素质量: 281.07311795
• SMILES: C(=O)(N(Cc1ncc[nH]1)C)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)CC(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C13H13ClFN3O/c1-18(8-12-16-4-5-17-12)13(19)6-9-2-3-10(15)7-11(9)14/h2-5,7H,6,8H2,1H3,(H,16,17)
• InChIKey: IWQOPSFZNOEABP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenyl)-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenyl)-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
• 别名: 2-(2-chloro-4-fluorophenyl)-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): 1.0469328
• LogD (pH = 7.4): 1.6525978
• Log P: 1.6773198
• 摩尔折射率: 70.8968 cm^3
• 极化性: 26.917297 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: 0.82
• LOG S: -1.96
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4