5-(2-chloro-4-fluorophenoxymethyl)-N-(1H-imidazol-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 764823
• 分子式: C15H12ClFN4O3
• 平均质量: 350.7321832
• 单一同位素质量: 350.05819616
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)NCc1ncc[nH]1
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C15H12ClFN4O3/c16-11-5-9(17)1-2-13(11)23-8-10-6-12(21-24-10)15(22)20-7-14-18-3-4-19-14/h1-6H,7-8H2,(H,18,19)(H,20,22)
• InChIKey: WODWBFUUKMGZSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorophenoxymethyl)-N-(1H-imidazol-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-fluorophenoxymethyl)-N-(1H-imidazol-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-(1H-imidazol-2-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.989038
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0773925
• LogD (pH = 7.4): 1.6856471
• Log P: 1.710677
• 摩尔折射率: 83.972 cm^3
• 极化性: 31.299723 Å^3
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.13
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6