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

• ChemBase编号: 556384
• 分子式: C14H12F3N3O2
• 平均质量: 311.2591896
• 单一同位素质量: 311.0881613
• SMILES: n1c(C2CC(=O)NC2)onc1Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1NCC(C1)c1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H12F3N3O2/c15-14(16,17)10-3-1-2-8(4-10)5-11-19-13(22-20-11)9-6-12(21)18-7-9/h1-4,9H,5-7H2,(H,18,21)
• InChIKey: VEOWURJHXYGZDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
• IUPAC传统名: 4-(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
• 别名: 4-{3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.353598
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2314334
• LogD (pH = 7.4): 2.231433
• Log P: 2.2314334
• 摩尔折射率: 72.1349 cm^3
• 极化性: 25.94491 Å^3
• 极化表面积: 68.02 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: 1
• Log P: 0.66
• LOG S: -2.03
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4