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

• ChemBase编号: 440610
• 分子式: C20H19F2N3O
• 平均质量: 355.3811664
• 单一同位素质量: 355.14961868
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1C(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C20H19F2N3O/c21-16-9-7-14(8-10-16)18-6-3-11-25(18)13-20-23-19(24-26-20)12-15-4-1-2-5-17(15)22/h1-2,4-5,7-10,18H,3,6,11-13H2
• InChIKey: FGBVJKPLBJITGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)methyl]-5-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-[(2-fluorophenyl)methyl]-5-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole
• 别名: 3-(2-fluorobenzyl)-5-{[2-(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): 3.5799048
• LogD (pH = 7.4): 4.6083436
• Log P: 4.6656866
• 摩尔折射率: 96.1467 cm^3
• 极化性: 35.732395 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: 3.84
• LOG S: -3.81
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5