N,N-diethyl-2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 764071
• 分子式: C15H17FN2O3
• 平均质量: 292.3054832
• 单一同位素质量: 292.12232063
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1cccc(c1)F)CC
• InChI: InChI=1S/C15H17FN2O3/c1-3-18(4-2)15(19)13-9-21-14(17-13)10-20-12-7-5-6-11(16)8-12/h5-9H,3-4,10H2,1-2H3
• InChIKey: YLNJOFFVXZNSNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N,N-diethyl-2-[(3-fluorophenoxy)methyl]-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): 2.095266
• LogD (pH = 7.4): 2.095266
• Log P: 2.095266
• 摩尔折射率: 75.3836 cm^3
• 极化性: 28.369442 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: 1.71
• LOG S: -2.42
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4