3-(cyclopropylmethyl)-5-(2-ethyl-4-fluorophenoxymethyl)-1,2,4-oxadiazole

• ChemBase编号: 331678
• 分子式: C15H17FN2O2
• 平均质量: 276.3060832
• 单一同位素质量: 276.12740601
• SMILES: n1c(noc1COc1c(cc(cc1)F)CC)CC1CC1
• Canonical SMILES: CCc1cc(F)ccc1OCc1onc(n1)CC1CC1
• InChI: InChI=1S/C15H17FN2O2/c1-2-11-8-12(16)5-6-13(11)19-9-15-17-14(18-20-15)7-10-3-4-10/h5-6,8,10H,2-4,7,9H2,1H3
• InChIKey: KXTUOAFBLHYIAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-5-(2-ethyl-4-fluorophenoxymethyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(cyclopropylmethyl)-5-(2-ethyl-4-fluorophenoxymethyl)-1,2,4-oxadiazole
• 别名: 3-(cyclopropylmethyl)-5-[(2-ethyl-4-fluorophenoxy)methyl]-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): 3.9755015
• LogD (pH = 7.4): 3.9755015
• Log P: 3.9755015
• 摩尔折射率: 73.5342 cm^3
• 极化性: 27.422905 Å^3
• 极化表面积: 48.15 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: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.12
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 6