5-[(3-cyclohexylpyrrolidin-1-yl)methyl]-3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 517925
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CC(CC1)C1CCCCC1
• Canonical SMILES: Fc1ccccc1Cc1noc(n1)CN1CCC(C1)C1CCCCC1
• InChI: InChI=1S/C20H26FN3O/c21-18-9-5-4-8-16(18)12-19-22-20(25-23-19)14-24-11-10-17(13-24)15-6-2-1-3-7-15/h4-5,8-9,15,17H,1-3,6-7,10-14H2
• InChIKey: YZSRVJJNEAIAQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-cyclohexylpyrrolidin-1-yl)methyl]-3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-[(3-cyclohexylpyrrolidin-1-yl)methyl]-3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazole
• 别名: 5-[(3-cyclohexyl-1-pyrrolidinyl)methyl]-3-(2-fluorobenzyl)-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): 2.3039465
• LogD (pH = 7.4): 4.05203
• Log P: 4.6315184
• 摩尔折射率: 97.2695 cm^3
• 极化性: 36.773773 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: 4.72
• LOG S: -4.19
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5