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

• ChemBase编号: 466220
• 分子式: C19H17ClFN3O
• 平均质量: 357.8091832
• 单一同位素质量: 357.10441808
• SMILES: n1c(noc1CN1CC(c2c(F)cccc2)CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C19H17ClFN3O/c20-15-7-5-13(6-8-15)19-22-18(25-23-19)12-24-10-9-14(11-24)16-3-1-2-4-17(16)21/h1-8,14H,9-12H2
• InChIKey: FDTBVJTVULTNGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7350047
• LogD (pH = 7.4): 4.4297905
• Log P: 4.871623
• 摩尔折射率: 107.0837 cm^3
• 极化性: 36.769356 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 4.48
• LOG S: -4.45
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4