(3S)-1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 651289
• 分子式: C15H14F2N2O4
• 平均质量: 324.2794664
• 单一同位素质量: 324.09216338
• SMILES: c1(C(=O)N2C[C@H](CC2)O)noc(c1)COc1c(F)cccc1F
• Canonical SMILES: O[C@H]1CCN(C1)C(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C15H14F2N2O4/c16-11-2-1-3-12(17)14(11)22-8-10-6-13(18-23-10)15(21)19-5-4-9(20)7-19/h1-3,6,9,20H,4-5,7-8H2/t9-/m0/s1
• InChIKey: MUOWGYALEULLST-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-ol
• 别名: (3S)-1-({5-[(2,6-difluorophenoxy)methyl]isoxazol-3-yl}carbonyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.826799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0519407
• LogD (pH = 7.4): 1.0519407
• Log P: 1.0519407
• 摩尔折射率: 76.2448 cm^3
• 极化性: 28.158405 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.22
• LOG S: -1.83
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4