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

• ChemBase编号: 539578
• 分子式: C20H17F4N3O
• 平均质量: 391.3620928
• 单一同位素质量: 391.13077506
• SMILES: n1c(noc1CN1C(c2ccc(cc2)F)CCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H17F4N3O/c21-16-9-5-13(6-10-16)17-2-1-11-27(17)12-18-25-19(26-28-18)14-3-7-15(8-4-14)20(22,23)24/h3-10,17H,1-2,11-12H2
• InChIKey: WQIMFLMJIANBMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
• 别名: 5-{[2-(4-fluorophenyl)-1-pyrrolidinyl]methyl}-3-[4-(trifluoromethyl)phenyl]-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): 3.8781624
• LogD (pH = 7.4): 5.2747207
• Log P: 5.4342623
• 摩尔折射率: 107.9688 cm^3
• 极化性: 36.048077 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.85
• LOG S: -4.89
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4