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

• ChemBase编号: 567034
• 分子式: C20H19ClFN3O
• 平均质量: 371.8357632
• 单一同位素质量: 371.12006814
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1CC(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C20H19ClFN3O/c21-18-4-2-1-3-15(18)11-19-23-20(26-24-19)13-25-10-9-16(12-25)14-5-7-17(22)8-6-14/h1-8,16H,9-13H2
• InChIKey: BUBWVSMTOJAYIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-chlorophenyl)methyl]-5-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-[(2-chlorophenyl)methyl]-5-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole
• 别名: 3-(2-chlorobenzyl)-5-{[3-(4-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): 2.8262765
• LogD (pH = 7.4): 4.4727345
• Log P: 4.8344007
• 摩尔折射率: 101.0189 cm^3
• 极化性: 37.853745 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.21
• LOG S: -4.58
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5