5-[3-chloro-4-(pyrrolidin-1-yl)phenyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 645852
• 分子式: C16H18ClN3O2
• 平均质量: 319.78602
• 单一同位素质量: 319.10875451
• SMILES: n1c(noc1c1cc(c(N2CCCC2)cc1)Cl)C1COCC1
• Canonical SMILES: Clc1cc(ccc1N1CCCC1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C16H18ClN3O2/c17-13-9-11(3-4-14(13)20-6-1-2-7-20)16-18-15(19-22-16)12-5-8-21-10-12/h3-4,9,12H,1-2,5-8,10H2
• InChIKey: SPZRMGDKXHGEHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-chloro-4-(pyrrolidin-1-yl)phenyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[3-chloro-4-(pyrrolidin-1-yl)phenyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5285943
• LogD (pH = 7.4): 3.5285974
• Log P: 3.5285974
• 摩尔折射率: 97.1702 cm^3
• 极化性: 32.63697 Å^3
• 极化表面积: 51.39 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: 4
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.43
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3