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

• ChemBase编号: 661616
• 分子式: C18H16FN3O2
• 平均质量: 325.3369432
• 单一同位素质量: 325.12265499
• SMILES: n1c(C2(c3ccc(cc3)F)COCC2)noc1c1c(nccc1)C
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)c1noc(n1)c1cccnc1C
• InChI: InChI=1S/C18H16FN3O2/c1-12-15(3-2-9-20-12)16-21-17(22-24-16)18(8-10-23-11-18)13-4-6-14(19)7-5-13/h2-7,9H,8,10-11H2,1H3
• InChIKey: OZVPEXUVUNRZKX-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}-2-methylpyridine
• IUPAC传统名: 3-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}-2-methylpyridine
• 别名: 3-{3-[3-(4-fluorophenyl)tetrahydro-3-furanyl]-1,2,4-oxadiazol-5-yl}-2-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2069714
• LogD (pH = 7.4): 3.2473829
• Log P: 3.2479248
• 摩尔折射率: 108.1372 cm^3
• 极化性: 33.101818 Å^3
• 极化表面积: 61.04 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: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.11
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 3