5-(cyclohex-1-en-1-yl)-3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazole

• ChemBase编号: 448660
• 分子式: C18H19FN2O2
• 平均质量: 314.3540632
• 单一同位素质量: 314.14305608
• SMILES: n1c(C2(c3ccc(cc3)F)COCC2)noc1C1=CCCCC1
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)c1noc(n1)C1=CCCCC1
• InChI: InChI=1S/C18H19FN2O2/c19-15-8-6-14(7-9-15)18(10-11-22-12-18)17-20-16(23-21-17)13-4-2-1-3-5-13/h4,6-9H,1-3,5,10-12H2
• InChIKey: NTEGEVOYXHYSOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclohex-1-en-1-yl)-3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazole
• IUPAC传统名: 5-(cyclohex-1-en-1-yl)-3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazole
• 别名: 5-(1-cyclohexen-1-yl)-3-[3-(4-fluorophenyl)tetrahydro-3-furanyl]-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): 4.5480547
• LogD (pH = 7.4): 4.5480547
• Log P: 4.5480547
• 摩尔折射率: 97.1198 cm^3
• 极化性: 32.11084 Å^3
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.44
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 3