4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(prop-2-en-1-yl)pyrrolidin-2-one

• ChemBase编号: 520782
• 分子式: C15H14FN3O2
• 平均质量: 287.2889632
• 单一同位素质量: 287.10700492
• SMILES: n1c(C2CN(C(=O)C2)CC=C)onc1c1cc(F)ccc1
• Canonical SMILES: C=CCN1CC(CC1=O)c1onc(n1)c1cccc(c1)F
• InChI: InChI=1S/C15H14FN3O2/c1-2-6-19-9-11(8-13(19)20)15-17-14(18-21-15)10-4-3-5-12(16)7-10/h2-5,7,11H,1,6,8-9H2
• InChIKey: DKYURJPTGYVXNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(prop-2-en-1-yl)pyrrolidin-2-one
• IUPAC传统名: 4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(prop-2-en-1-yl)pyrrolidin-2-one
• 别名: 1-allyl-4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5037372
• LogD (pH = 7.4): 2.5037372
• Log P: 2.5037372
• 摩尔折射率: 86.5018 cm^3
• 极化性: 28.542768 Å^3
• 极化表面积: 59.23 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: 0.97
• LOG S: -2.13
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4