2-(2,3-difluorophenoxymethyl)-N-ethyl-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 515894
• 分子式: C19H17F2N3O3
• 平均质量: 373.3533864
• 单一同位素质量: 373.12379786
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1cccc(c1F)F)Cc1ccncc1
• InChI: InChI=1S/C19H17F2N3O3/c1-2-24(10-13-6-8-22-9-7-13)19(25)15-11-27-17(23-15)12-26-16-5-3-4-14(20)18(16)21/h3-9,11H,2,10,12H2,1H3
• InChIKey: GZHBSXDWQHDENE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenoxymethyl)-N-ethyl-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2,3-difluorophenoxymethyl)-N-ethyl-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(2,3-difluorophenoxy)methyl]-N-ethyl-N-(4-pyridinylmethyl)-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): 2.2783601
• LogD (pH = 7.4): 2.3863413
• Log P: 2.3879607
• 摩尔折射率: 93.3071 cm^3
• 极化性: 34.945015 Å^3
• 极化表面积: 68.46 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: 1.79
• LOG S: -3.36
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6