2-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}benzonitrile

• ChemBase编号: 781337
• 分子式: C19H14FN3O2
• 平均质量: 335.3317632
• 单一同位素质量: 335.10700492
• SMILES: n1c(C2(c3ccc(cc3)F)COCC2)noc1c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1onc(n1)C1(COCC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H14FN3O2/c20-15-7-5-14(6-8-15)19(9-10-24-12-19)18-22-17(25-23-18)16-4-2-1-3-13(16)11-21/h1-8H,9-10,12H2
• InChIKey: IIDYSCHLZQBFNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}benzonitrile
• IUPAC传统名: 2-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}benzonitrile
• 别名: 2-{3-[3-(4-fluorophenyl)tetrahydro-3-furanyl]-1,2,4-oxadiazol-5-yl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1345773
• LogD (pH = 7.4): 4.1345773
• Log P: 4.1345773
• 摩尔折射率: 111.4242 cm^3
• 极化性: 34.062923 Å^3
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.2
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 3