2-(4-fluorophenoxy)-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide

• ChemBase编号: 784941
• 分子式: C13H14FN3O2
• 平均质量: 263.2675632
• 单一同位素质量: 263.10700492
• SMILES: n1c([nH]cc1)CN(C(=O)COc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)OCC(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C13H14FN3O2/c1-17(8-12-15-6-7-16-12)13(18)9-19-11-4-2-10(14)3-5-11/h2-7H,8-9H2,1H3,(H,15,16)
• InChIKey: WZZCJZOBEBQVPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxy)-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-(4-fluorophenoxy)-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
• 别名: 2-(4-fluorophenoxy)-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.607292
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12546647
• LogD (pH = 7.4): 0.7311184
• Log P: 0.7558389
• 摩尔折射率: 67.3322 cm^3
• 极化性: 25.706615 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.52
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5