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

• ChemBase编号: 550629
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: n1c(oc(c1CN1C[C@@H](O[C@@H](C1)C)C)C)c1occc1
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nc(oc1C)c1ccco1
• InChI: InChI=1S/C15H20N2O3/c1-10-7-17(8-11(2)19-10)9-13-12(3)20-15(16-13)14-5-4-6-18-14/h4-6,10-11H,7-9H2,1-3H3/t10-,11+
• InChIKey: NRAYNXQNUNYSBF-PHIMTYICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0571015
• LogD (pH = 7.4): 1.8105408
• Log P: 1.8372337
• 摩尔折射率: 85.3422 cm^3
• 极化性: 29.613508 Å^3
• 极化表面积: 51.64 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: 2.31
• LOG S: -1.52
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 3