N-ethyl-2-(4-fluorophenoxymethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 827957
• 分子式: C18H19FN4O3
• 平均质量: 358.3668632
• 单一同位素质量: 358.14411871
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)N(Cc1n(ccn1)C)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1ccc(cc1)F)Cc1nccn1C
• InChI: InChI=1S/C18H19FN4O3/c1-3-23(10-16-20-8-9-22(16)2)18(24)15-11-26-17(21-15)12-25-14-6-4-13(19)5-7-14/h4-9,11H,3,10,12H2,1-2H3
• InChIKey: FALRRWMJWZJPHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0927327
• LogD (pH = 7.4): 1.6236439
• Log P: 1.6413038
• 摩尔折射率: 92.4261 cm^3
• 极化性: 34.713226 Å^3
• 极化表面积: 73.39 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: 5
• 质子供体: 0
• Log P: 0.09
• LOG S: -3.2
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7