3-[(3-fluorophenyl)methyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazole

• ChemBase编号: 488179
• 分子式: C14H16FN3O
• 平均质量: 261.2947432
• 单一同位素质量: 261.12774037
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CCCC1
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)CN1CCCC1
• InChI: InChI=1S/C14H16FN3O/c15-12-5-3-4-11(8-12)9-13-16-14(19-17-13)10-18-6-1-2-7-18/h3-5,8H,1-2,6-7,9-10H2
• InChIKey: ZUQHSGSIPQTBTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-fluorophenyl)methyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-[(3-fluorophenyl)methyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazole
• 别名: 3-(3-fluorobenzyl)-5-(1-pyrrolidinylmethyl)-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): 1.082974
• LogD (pH = 7.4): 2.5406713
• Log P: 2.7321646
• 摩尔折射率: 71.6475 cm^3
• 极化性: 26.478273 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: 2.17
• LOG S: -1.83
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4