2-(2,3-difluorophenoxymethyl)-N-[2-(6-methylpyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 318667
• 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)NCCc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CCNC(=O)c1coc(n1)COc1cccc(c1F)F
• InChI: InChI=1S/C19H17F2N3O3/c1-12-4-2-5-13(23-12)8-9-22-19(25)15-10-27-17(24-15)11-26-16-7-3-6-14(20)18(16)21/h2-7,10H,8-9,11H2,1H3,(H,22,25)
• InChIKey: ZMDJGOIPPNQZIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenoxymethyl)-N-[2-(6-methylpyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2,3-difluorophenoxymethyl)-N-[2-(6-methylpyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2,3-difluorophenoxy)methyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.2129135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0684104
• LogD (pH = 7.4): 2.2543366
• Log P: 2.2573316
• 摩尔折射率: 92.4305 cm^3
• 极化性: 34.87626 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 2.62
• LOG S: -5.68
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7