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

• ChemBase编号: 762937
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1coc(n1)COc1ccccc1F)C
• InChI: InChI=1S/C20H20FN3O3/c1-3-14-8-9-15(22-10-14)11-24(2)20(25)17-12-27-19(23-17)13-26-18-7-5-4-6-16(18)21/h4-10,12H,3,11,13H2,1-2H3
• InChIKey: XIYQVIJKSNKVNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.76
• 极化表面积: 68.46 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8790827
• LogD (pH = 7.4): 2.92726
• Log P: 2.9279127
• 摩尔折射率: 97.4621 cm^3
• 极化性: 36.950848 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7