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

• ChemBase编号: 524093
• 分子式: C15H17FN2O4
• 平均质量: 308.3048832
• 单一同位素质量: 308.11723525
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NC(COC)C
• Canonical SMILES: COCC(NC(=O)c1coc(n1)COc1ccc(cc1)F)C
• InChI: InChI=1S/C15H17FN2O4/c1-10(7-20-2)17-15(19)13-8-22-14(18-13)9-21-12-5-3-11(16)4-6-12/h3-6,8,10H,7,9H2,1-2H3,(H,17,19)
• InChIKey: QEMPUSKHJAGTPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxymethyl)-N-(1-methoxypropan-2-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(4-fluorophenoxymethyl)-N-(1-methoxypropan-2-yl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-fluorophenoxy)methyl]-N-(2-methoxy-1-methylethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.311452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5275736
• LogD (pH = 7.4): 1.5275689
• Log P: 1.5275736
• 摩尔折射率: 76.452 cm^3
• 极化性: 29.114838 Å^3
• 极化表面积: 73.59 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: 1.98
• LOG S: -3.33
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6