(1S,4S)-2-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 570028
• 分子式: C18H17F3N2O3
• 平均质量: 366.3343896
• 单一同位素质量: 366.11912707
• SMILES: c1(C(=O)N2[C@@H]3C[C@@H](C2)CC3)nc(oc1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H]1CC2)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O3/c19-18(20,21)12-2-1-3-14(7-12)25-10-16-22-15(9-26-16)17(24)23-8-11-4-5-13(23)6-11/h1-3,7,9,11,13H,4-6,8,10H2/t11-,13-/m0/s1
• InChIKey: BOLGPXYCIMADSJ-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-[(2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazol-4-yl)carbonyl]-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9183698
• LogD (pH = 7.4): 2.9183698
• Log P: 2.9183698
• 摩尔折射率: 86.1959 cm^3
• 极化性: 32.090424 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.96
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4