3-({3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}methoxy)pyridine

• ChemBase编号: 592996
• 分子式: C18H16FN3O3
• 平均质量: 341.3363432
• 单一同位素质量: 341.11756961
• SMILES: c1(nc(on1)COc1cnccc1)C1(c2ccc(cc2)F)COCC1
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)c1noc(n1)COc1cccnc1
• InChI: InChI=1S/C18H16FN3O3/c19-14-5-3-13(4-6-14)18(7-9-23-12-18)17-21-16(25-22-17)11-24-15-2-1-8-20-10-15/h1-6,8,10H,7,9,11-12H2
• InChIKey: JTVIXTUYDQIRPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}methoxy)pyridine
• IUPAC传统名: 3-({3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}methoxy)pyridine
• 别名: 3-({3-[3-(4-fluorophenyl)tetrahydrofuran-3-yl]-1,2,4-oxadiazol-5-yl}methoxy)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.625543
• LogD (pH = 7.4): 2.6910775
• Log P: 2.6919968
• 摩尔折射率: 98.8469 cm^3
• 极化性: 33.223152 Å^3
• 极化表面积: 70.27 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: 6
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.41
• 极化表面积: 70.27 Å^2
• 可自由旋转的化学键: 5