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

• ChemBase编号: 319918
• 分子式: C18H19FN4O3
• 平均质量: 358.3668632
• 单一同位素质量: 358.14411871
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)c1coc(n1)COc1ccccc1F)C
• InChI: InChI=1S/C18H19FN4O3/c1-3-23-9-8-20-16(23)10-22(2)18(24)14-11-26-17(21-14)12-25-15-7-5-4-6-13(15)19/h4-9,11H,3,10,12H2,1-2H3
• InChIKey: WDVULXSTFMXZNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-(2-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-2-(2-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-[(2-fluorophenoxy)methyl]-N-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): 1.1070293
• LogD (pH = 7.4): 1.624647
• Log P: 1.6413038
• 摩尔折射率: 92.4261 cm^3
• 极化性: 34.71352 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: 6
• 质子供体: 0
• Log P: 1.01
• LOG S: -3.29
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6