2-(2-chloro-4-fluorophenoxymethyl)-N-[(2S)-1-hydroxybutan-2-yl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 379610
• 分子式: C15H16ClFN2O4
• 平均质量: 342.7499432
• 单一同位素质量: 342.0782629
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N[C@H](CO)CC
• Canonical SMILES: CC[C@H](NC(=O)c1coc(n1)COc1ccc(cc1Cl)F)CO
• InChI: InChI=1S/C15H16ClFN2O4/c1-2-10(6-20)18-15(21)12-7-23-14(19-12)8-22-13-4-3-9(17)5-11(13)16/h3-5,7,10,20H,2,6,8H2,1H3,(H,18,21)/t10-/m0/s1
• InChIKey: VEWYJACIJFVAHU-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenoxymethyl)-N-[(2S)-1-hydroxybutan-2-yl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenoxymethyl)-N-[(2S)-1-hydroxybutan-2-yl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-chloro-4-fluorophenoxy)methyl]-N-[(1S)-1-(hydroxymethyl)propyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.307544
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0110142
• LogD (pH = 7.4): 2.0110095
• Log P: 2.0110142
• 摩尔折射率: 81.0296 cm^3
• 极化性: 31.023012 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: 0.68
• LOG S: -2.28
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 7