3-[3-(4-fluorophenyl)oxolan-3-yl]-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 429718
• 分子式: C16H14FN3O2
• 平均质量: 299.2996632
• 单一同位素质量: 299.10700492
• SMILES: n1c(C2(c3ccc(cc3)F)COCC2)noc1c1[nH]ccc1
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)c1noc(n1)c1ccc[nH]1
• InChI: InChI=1S/C16H14FN3O2/c17-12-5-3-11(4-6-12)16(7-9-21-10-16)15-19-14(22-20-15)13-2-1-8-18-13/h1-6,8,18H,7,9-10H2
• InChIKey: WQGIXHBPVYJDMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-fluorophenyl)oxolan-3-yl]-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-[3-(4-fluorophenyl)oxolan-3-yl]-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole
• 别名: 3-[3-(4-fluorophenyl)tetrahydrofuran-3-yl]-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 13.215947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1804929
• LogD (pH = 7.4): 3.1804922
• Log P: 3.1804929
• 摩尔折射率: 100.3389 cm^3
• 极化性: 29.94922 Å^3
• 极化表面积: 63.94 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: 1
• Log P: 1.81
• LOG S: -2.93
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 3