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

• ChemBase编号: 437432
• 分子式: C18H16FN3O3
• 平均质量: 341.3363432
• 单一同位素质量: 341.11756961
• SMILES: n1c(C2(c3ccc(cc3)F)COCC2)noc1c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1c1onc(n1)C1(COCC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H16FN3O3/c1-23-15-14(3-2-9-20-15)16-21-17(22-25-16)18(8-10-24-11-18)12-4-6-13(19)7-5-12/h2-7,9H,8,10-11H2,1H3
• InChIKey: YPEWZWJTZONJGJ-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-methoxypyridine
• IUPAC传统名: 3-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}-2-methoxypyridine
• 别名: 3-{3-[3-(4-fluorophenyl)tetrahydro-3-furanyl]-1,2,4-oxadiazol-5-yl}-2-methoxypyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4774292
• LogD (pH = 7.4): 3.477487
• Log P: 3.4774878
• 摩尔折射率: 110.3224 cm^3
• 极化性: 33.894077 Å^3
• 极化表面积: 70.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.28
• 极化表面积: 70.27 Å^2
• 可自由旋转的化学键: 4