2-(4-fluorophenoxymethyl)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 631087
• 分子式: C16H19FN2O4
• 平均质量: 322.3314632
• 单一同位素质量: 322.13288532
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)N[C@H](C(C)C)CO
• Canonical SMILES: OC[C@@H](C(C)C)NC(=O)c1coc(n1)COc1ccc(cc1)F
• InChI: InChI=1S/C16H19FN2O4/c1-10(2)13(7-20)19-16(21)14-8-23-15(18-14)9-22-12-5-3-11(17)4-6-12/h3-6,8,10,13,20H,7,9H2,1-2H3,(H,19,21)/t13-/m0/s1
• InChIKey: KHZMCHGUNPJLOB-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxymethyl)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(4-fluorophenoxymethyl)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-fluorophenoxy)methyl]-N-[(1R)-1-(hydroxymethyl)-2-methylpropyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.304205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7719423
• LogD (pH = 7.4): 1.7719376
• Log P: 1.7719424
• 摩尔折射率: 80.6964 cm^3
• 极化性: 30.869267 Å^3
• 极化表面积: 84.59 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: 2
• Log P: 0.92
• LOG S: -2.34
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 7