2-(2,3-difluorophenoxymethyl)-N-ethyl-N-(propan-2-yl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 632394
• 分子式: C16H18F2N2O3
• 平均质量: 324.3225264
• 单一同位素质量: 324.12854889
• SMILES: c1(C(=O)N(C(C)C)CC)nc(oc1)COc1c(c(F)ccc1)F
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1cccc(c1F)F)C(C)C
• InChI: InChI=1S/C16H18F2N2O3/c1-4-20(10(2)3)16(21)12-8-23-14(19-12)9-22-13-7-5-6-11(17)15(13)18/h5-8,10H,4,9H2,1-3H3
• InChIKey: VBTOJQGNGIHKEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6545432
• LogD (pH = 7.4): 2.6545432
• Log P: 2.6545432
• 摩尔折射率: 80.0188 cm^3
• 极化性: 29.964304 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.47
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6