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

• ChemBase编号: 323337
• 分子式: C15H17FN2O4
• 平均质量: 308.3048832
• 单一同位素质量: 308.11723525
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)N[C@@H](CO)CC
• Canonical SMILES: CC[C@@H](NC(=O)c1coc(n1)COc1ccccc1F)CO
• InChI: InChI=1S/C15H17FN2O4/c1-2-10(7-19)17-15(20)12-8-22-14(18-12)9-21-13-6-4-3-5-11(13)16/h3-6,8,10,19H,2,7,9H2,1H3,(H,17,20)/t10-/m1/s1
• InChIKey: VCSXYGFGKWLFJD-SNVBAGLBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.307542
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4069694
• LogD (pH = 7.4): 1.4069648
• Log P: 1.4069695
• 摩尔折射率: 76.2248 cm^3
• 极化性: 29.04753 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: 0.45
• LOG S: -1.83
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 7