2-(4-fluorophenoxymethyl)-N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 864729
• 分子式: C17H18FN5O3
• 平均质量: 359.3549232
• 单一同位素质量: 359.13936768
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NC(c1ncnn1C)CC
• Canonical SMILES: CCC(c1ncnn1C)NC(=O)c1coc(n1)COc1ccc(cc1)F
• InChI: InChI=1S/C17H18FN5O3/c1-3-13(16-19-10-20-23(16)2)22-17(24)14-8-26-15(21-14)9-25-12-6-4-11(18)5-7-12/h4-8,10,13H,3,9H2,1-2H3,(H,22,24)
• InChIKey: PSBFXWBVIJMWMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxymethyl)-N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(4-fluorophenoxymethyl)-N-[1-(2-methyl-1,2,4-triazol-3-yl)propyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-fluorophenoxy)methyl]-N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.186504
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7881995
• LogD (pH = 7.4): 1.788234
• Log P: 1.7882408
• 摩尔折射率: 102.0247 cm^3
• 极化性: 33.87897 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.15
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7