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

• ChemBase编号: 418518
• 分子式: C21H19F4N3O
• 平均质量: 405.3886728
• 单一同位素质量: 405.14642512
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1C(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H19F4N3O/c22-17-8-6-15(7-9-17)18-5-2-10-28(18)13-20-26-19(27-29-20)12-14-3-1-4-16(11-14)21(23,24)25/h1,3-4,6-9,11,18H,2,5,10,12-13H2
• InChIKey: TWRCLNAUXFFBIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazole
• 别名: 5-{[2-(4-fluorophenyl)-1-pyrrolidinyl]methyl}-3-[3-(trifluoromethyl)benzyl]-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): 4.27637
• LogD (pH = 7.4): 5.3348155
• Log P: 5.39704
• 摩尔折射率: 101.904 cm^3
• 极化性: 37.156166 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.58
• LOG S: -5.08
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5