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

• ChemBase编号: 846180
• 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)nc(oc1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O4/c1-11-7-23(8-12(2)27-11)17(24)15-9-26-16(22-15)10-25-14-5-3-4-13(6-14)18(19,20)21/h3-6,9,11-12H,7-8,10H2,1-2H3/t11-,12+
• InChIKey: ZOTRMNBPXONMHB-TXEJJXNPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7314463
• LogD (pH = 7.4): 2.7314463
• Log P: 2.7314463
• 摩尔折射率: 89.5558 cm^3
• 极化性: 33.554794 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: 2.7
• LOG S: -4.16
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4