4-fluoro-N-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide

• ChemBase编号: 845763
• 分子式: C15H16FN3O3
• 平均质量: 305.3042432
• 单一同位素质量: 305.11756961
• SMILES: n1c(noc1CCNC(=O)c1ccc(cc1)F)C1COCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCc1onc(n1)C1COCC1
• InChI: InChI=1S/C15H16FN3O3/c16-12-3-1-10(2-4-12)15(20)17-7-5-13-18-14(19-22-13)11-6-8-21-9-11/h1-4,11H,5-9H2,(H,17,20)
• InChIKey: RUOFHEAGTXAHQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide
• IUPAC传统名: 4-fluoro-N-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide
• 别名: 4-fluoro-N-{2-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.760945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5788261
• LogD (pH = 7.4): 1.5788262
• Log P: 1.5788262
• 摩尔折射率: 78.1247 cm^3
• 极化性: 28.602602 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.47
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5