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

• ChemBase编号: 762418
• 分子式: C18H17FN4O
• 平均质量: 324.3521832
• 单一同位素质量: 324.1386394
• SMILES: n1c(onc1c1ccccc1)C1N(Cc2ncccc2F)CCC1
• Canonical SMILES: Fc1cccnc1CN1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H17FN4O/c19-14-8-4-10-20-15(14)12-23-11-5-9-16(23)18-21-17(22-24-18)13-6-2-1-3-7-13/h1-4,6-8,10,16H,5,9,11-12H2
• InChIKey: CDGLVIGTKKYUPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2542992
• LogD (pH = 7.4): 3.5888085
• Log P: 3.595283
• 摩尔折射率: 99.3911 cm^3
• 极化性: 34.06802 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: 2.47
• LOG S: -2.67
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4