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

• ChemBase编号: 483754
• 分子式: C17H15FN4O3
• 平均质量: 342.3244032
• 单一同位素质量: 342.11281858
• SMILES: c1(C(=O)N2CC(n3nccc3)C2)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N1CC(C1)n1cccn1
• InChI: InChI=1S/C17H15FN4O3/c18-12-3-1-4-14(7-12)24-11-16-20-15(10-25-16)17(23)21-8-13(9-21)22-6-2-5-19-22/h1-7,10,13H,8-9,11H2
• InChIKey: PNSNQMUCWSVNRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4993532
• LogD (pH = 7.4): 1.4994718
• Log P: 1.4994732
• 摩尔折射率: 96.58 cm^3
• 极化性: 32.251812 Å^3
• 极化表面积: 73.39 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: -0.6
• LOG S: -2.49
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5