4-[3-(1H-pyrazol-1-yl)azetidine-1-carbonyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole

• ChemBase编号: 776895
• 分子式: C18H15F3N4O3
• 平均质量: 392.3319096
• 单一同位素质量: 392.10962502
• SMILES: c1(C(=O)N2CC(n3nccc3)C2)nc(oc1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1)C(F)(F)F)N1CC(C1)n1cccn1
• InChI: InChI=1S/C18H15F3N4O3/c19-18(20,21)12-3-1-4-14(7-12)27-11-16-23-15(10-28-16)17(26)24-8-13(9-24)25-6-2-5-22-25/h1-7,10,13H,8-9,11H2
• InChIKey: HYTGXTLNKHQDPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-pyrazol-1-yl)azetidine-1-carbonyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole
• IUPAC传统名: 4-[3-(pyrazol-1-yl)azetidine-1-carbonyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole
• 别名: 4-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}-2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2344997
• LogD (pH = 7.4): 2.2346182
• Log P: 2.2346199
• 摩尔折射率: 102.3373 cm^3
• 极化性: 33.75893 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.37
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5