5-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-3-phenyl-1,2-oxazole

• ChemBase编号: 685716
• 分子式: C19H15FN2O3
• 平均质量: 338.3324032
• 单一同位素质量: 338.10667057
• SMILES: c1(C(=O)N2CC(C2)Oc2c(F)cccc2)cc(no1)c1ccccc1
• Canonical SMILES: O=C(c1onc(c1)c1ccccc1)N1CC(C1)Oc1ccccc1F
• InChI: InChI=1S/C19H15FN2O3/c20-15-8-4-5-9-17(15)24-14-11-22(12-14)19(23)18-10-16(21-25-18)13-6-2-1-3-7-13/h1-10,14H,11-12H2
• InChIKey: LUBBMXCBVSTULU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-3-phenyl-1,2-oxazole
• IUPAC传统名: 5-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-3-phenyl-1,2-oxazole
• 别名: 5-{[3-(2-fluorophenoxy)azetidin-1-yl]carbonyl}-3-phenylisoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.263854
• LogD (pH = 7.4): 3.263854
• Log P: 3.263854
• 摩尔折射率: 89.4833 cm^3
• 极化性: 34.83662 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.51
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4