(2R,6S)-2,6-dimethyl-4-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}morpholine

• ChemBase编号: 854902
• 分子式: C18H19F3N2O4
• 平均质量: 384.3496696
• 单一同位素质量: 384.12969176
• SMILES: c1(C(=O)N2C[C@@H](O[C@@H](C2)C)C)noc(c1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1noc(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O4/c1-11-8-23(9-12(2)26-11)17(24)16-7-15(27-22-16)10-25-14-5-3-4-13(6-14)18(19,20)21/h3-7,11-12H,8-10H2,1-2H3/t11-,12+
• InChIKey: PAJBPTNOBWKXDB-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}morpholine
• 别名: (2R*,6S*)-2,6-dimethyl-4-[(5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolyl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.000935
• LogD (pH = 7.4): 3.000935
• Log P: 3.000935
• 摩尔折射率: 90.8389 cm^3
• 极化性: 33.558792 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.78
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4