5-[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole

• ChemBase编号: 715830
• 分子式: C16H19FN2O2
• 平均质量: 290.3326632
• 单一同位素质量: 290.14305608
• SMILES: C1(c2nc(no2)CCOC)(C(C1)(C)C)c1ccc(cc1)F
• Canonical SMILES: COCCc1noc(n1)C1(CC1(C)C)c1ccc(cc1)F
• InChI: InChI=1S/C16H19FN2O2/c1-15(2)10-16(15,11-4-6-12(17)7-5-11)14-18-13(19-21-14)8-9-20-3/h4-7H,8-10H2,1-3H3
• InChIKey: BYLNOYKBQRHJKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
• 别名: 5-[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7531939
• LogD (pH = 7.4): 3.7531939
• Log P: 3.7531939
• 摩尔折射率: 88.6217 cm^3
• 极化性: 29.261253 Å^3
• 极化表面积: 48.15 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: 2.85
• LOG S: -3.75
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 5