(2R,6S)-2,6-dimethyl-4-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}morpholine

• ChemBase编号: 714178
• 分子式: C15H20N2O2S
• 平均质量: 292.3965
• 单一同位素质量: 292.12454889
• SMILES: c1(nc(c(o1)C)CN1C[C@@H](O[C@@H](C1)C)C)c1cscc1
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nc(oc1C)c1cscc1
• InChI: InChI=1S/C15H20N2O2S/c1-10-6-17(7-11(2)18-10)8-14-12(3)19-15(16-14)13-4-5-20-9-13/h4-5,9-11H,6-8H2,1-3H3/t10-,11+
• InChIKey: UVYRKDFZXHGOFE-PHIMTYICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6502819
• LogD (pH = 7.4): 2.5202947
• Log P: 2.557429
• 摩尔折射率: 90.0571 cm^3
• 极化性: 31.396706 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -2.55
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3