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

• ChemBase编号: 441104
• 分子式: C15H12ClFN4O3
• 平均质量: 350.7321832
• 单一同位素质量: 350.05819616
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)NCc1ncc[nH]1
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C15H12ClFN4O3/c16-10-5-9(17)1-2-12(10)23-8-14-21-11(7-24-14)15(22)20-6-13-18-3-4-19-13/h1-5,7H,6,8H2,(H,18,19)(H,20,22)
• InChIKey: LRJOBDRQTKILSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.011966
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.80790377
• LogD (pH = 7.4): 1.416159
• Log P: 1.4411883
• 摩尔折射率: 82.6889 cm^3
• 极化性: 31.295753 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: 1.93
• LOG S: -4.49
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6