(2R,6S)-4-{[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,6-dimethylmorpholine

• ChemBase编号: 675235
• 分子式: C15H18FN3O2
• 平均质量: 291.3207232
• 单一同位素质量: 291.13830505
• SMILES: n1c(noc1CN1C[C@@H](O[C@@H](C1)C)C)c1ccc(cc1)F
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1onc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C15H18FN3O2/c1-10-7-19(8-11(2)20-10)9-14-17-15(18-21-14)12-3-5-13(16)6-4-12/h3-6,10-11H,7-9H2,1-2H3/t10-,11+
• InChIKey: SUVIXYUCIXULAY-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-{[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-{[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-{[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3463798
• LogD (pH = 7.4): 2.9078155
• Log P: 2.922711
• 摩尔折射率: 88.0834 cm^3
• 极化性: 29.774256 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.47
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3