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

• ChemBase编号: 554540
• 分子式: C18H17FN4O
• 平均质量: 324.3521832
• 单一同位素质量: 324.1386394
• SMILES: n1c(noc1CN1CC(c2c(F)cccc2)CC1)c1ncccc1
• Canonical SMILES: Fc1ccccc1C1CCN(C1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H17FN4O/c19-15-6-2-1-5-14(15)13-8-10-23(11-13)12-17-21-18(22-24-17)16-7-3-4-9-20-16/h1-7,9,13H,8,10-12H2
• InChIKey: UBXWRRQDDUQELD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3762963
• LogD (pH = 7.4): 3.0527048
• Log P: 3.4607809
• 摩尔折射率: 99.75 cm^3
• 极化性: 34.008923 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.11
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4