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

• ChemBase编号: 716164
• 分子式: C14H14FN3O3
• 平均质量: 291.2776632
• 单一同位素质量: 291.10191954
• SMILES: N1(C(=O)CC(c2nc(no2)COC)C1)c1cc(F)ccc1
• Canonical SMILES: COCc1noc(n1)C1CC(=O)N(C1)c1cccc(c1)F
• InChI: InChI=1S/C14H14FN3O3/c1-20-8-12-16-14(21-17-12)9-5-13(19)18(7-9)11-4-2-3-10(15)6-11/h2-4,6,9H,5,7-8H2,1H3
• InChIKey: KHAXGUYXLLSLNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.491297
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3515561
• LogD (pH = 7.4): 1.3515561
• Log P: 1.3515561
• 摩尔折射率: 72.7834 cm^3
• 极化性: 27.045986 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.04
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4