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

• ChemBase编号: 583082
• 分子式: C17H20F3N3O2
• 平均质量: 355.3548096
• 单一同位素质量: 355.15076156
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O2/c1-11-8-23(9-12(2)24-11)10-16-21-15(22-25-16)7-13-4-3-5-14(6-13)17(18,19)20/h3-6,11-12H,7-10H2,1-2H3/t11-,12+
• InChIKey: QRJJULPBTNVXLJ-TXEJJXNPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3270023
• LogD (pH = 7.4): 3.6116822
• Log P: 3.6168418
• 摩尔折射率: 87.7759 cm^3
• 极化性: 32.314186 Å^3
• 极化表面积: 51.39 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: 3.0
• LOG S: -3.43
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4