2-{[2-(3-fluorophenoxymethyl)-1,3-oxazol-4-yl]formamido}-2-methylpropanamide

• ChemBase编号: 527270
• 分子式: C15H16FN3O4
• 平均质量: 321.3036432
• 单一同位素质量: 321.11248423
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NC(C(=O)N)(C)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NC(C(=O)N)(C)C
• InChI: InChI=1S/C15H16FN3O4/c1-15(2,14(17)21)19-13(20)11-7-23-12(18-11)8-22-10-5-3-4-9(16)6-10/h3-7H,8H2,1-2H3,(H2,17,21)(H,19,20)
• InChIKey: QEGWVWULUFCCJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(3-fluorophenoxymethyl)-1,3-oxazol-4-yl]formamido}-2-methylpropanamide
• IUPAC传统名: 2-{[2-(3-fluorophenoxymethyl)-1,3-oxazol-4-yl]formamido}-2-methylpropanamide
• 别名: N-(2-amino-1,1-dimethyl-2-oxoethyl)-2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.413391
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8305449
• LogD (pH = 7.4): 0.83054125
• Log P: 0.83054495
• 摩尔折射率: 78.1037 cm^3
• 极化性: 29.676945 Å^3
• 极化表面积: 107.45 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: 5
• 质子供体: 2
• Log P: 0.14
• LOG S: -2.97
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 6