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

• ChemBase编号: 647084
• 分子式: C15H20N2O2S
• 平均质量: 292.3965
• 单一同位素质量: 292.12454889
• SMILES: n1c(oc(c1CN1C[C@@H](O[C@@H](C1)C)C)C)c1sccc1
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C15H20N2O2S/c1-10-7-17(8-11(2)18-10)9-13-12(3)19-15(16-13)14-5-4-6-20-14/h4-6,10-11H,7-9H2,1-3H3/t10-,11+
• InChIKey: KUHSDOCAARCNSH-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}morpholine
• 别名: (2R*,6S*)-2,6-dimethyl-4-{[5-methyl-2-(2-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): 1.8818796
• LogD (pH = 7.4): 2.5343313
• Log P: 2.554135
• 摩尔折射率: 89.8412 cm^3
• 极化性: 31.404068 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: 3.05
• LOG S: -2.43
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3