2-(2-fluorophenoxymethyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 529522
• 分子式: C19H17FN2O4
• 平均质量: 356.3476832
• 单一同位素质量: 356.11723525
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)N[C@@H](c1ccccc1)CO
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)c1coc(n1)COc1ccccc1F
• InChI: InChI=1S/C19H17FN2O4/c20-14-8-4-5-9-17(14)25-12-18-21-16(11-26-18)19(24)22-15(10-23)13-6-2-1-3-7-13/h1-9,11,15,23H,10,12H2,(H,22,24)/t15-/m1/s1
• InChIKey: ZEZGUBUXUXMKSZ-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenoxymethyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-fluorophenoxymethyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-fluorophenoxy)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.280591
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2521122
• LogD (pH = 7.4): 2.2521071
• Log P: 2.2521124
• 摩尔折射率: 91.5648 cm^3
• 极化性: 34.884853 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: 1.63
• LOG S: -3.19
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 7